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Journal articles on the topic 'DFT method B3LYP'

Author: Grafiati

Published: 4 June 2021

Last updated: 14 February 2022

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1

Adole, Vishnu A., Tejendra R. Rajput, and Bapu S. Jagdale. "Synthesis, Molecular Structure, HOMO-LUMO, Chemical, Spectroscopic (UV-Vis and IR), Thermochemical Study of Ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate: A DFT Exploration." Material Science Research India 18, no. 2 (2021): 179–89. http://dx.doi.org/10.13005/msri/180206.

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The ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate (ACNPPC) was synthesized using an environmentally friendly method and looked into in terms ofstructural, UV-visible, vibrational, and computational analysis. In the gaseous phase, calculations of the density functional theory (DFT) with B3LYP/6-311G(d,p) level were performed. Using Time-dependent density functional theory (TD-DFT) with the B3LYP/6-311G(d,p) basis set method, the HOMO and LUMO energies are calculated. For assessing electrophilic and nucleophilic reactive sites, the molecular electrostatic surface potent

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2

Toh, Pek Lan, Montha Meepripruk, and Rosfayanti Rasmidi. "A Computational Study on Structural and Electronic Properties of 1-(4-Chlorophenyl)-2-{[5-(4-Chlorophenyl)-1,2,3-Oxadiazol-2-Yl]Sulfanyl}Ethanone." Applied Mechanics and Materials 892 (June 2019): 1–7. http://dx.doi.org/10.4028/www.scientific.net/amm.892.1.

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In this paper, a first principle Density Functional Theory (DFT) method was conducted to study the geometric and electronic structures of 1-(4-chlorophenyl)-2-{[5-(4-chlorophenyl) -1,3,4-oxadiazol-2-yl] sulfanyl} ethanone, C16H10Cl2N2O2S. Using B3LYP level of theory with four basis sets of 6-31G**, 6-31++G**, 6-311G**, and 6-311++G**, the equilibrium structure of the title molecule was used to determine the total energies, Frontier molecular orbital’s energies, Mulliken atomic charges, and others. The computed findings present that four total energies obtained are close to each other, with the

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3

Beytur, Murat, and Ihsan Avinca. "Molecular, Electronic, Nonlinear Optical and Spectroscopic Analysis of Heterocyclic 3-Substituted-4-(3-methyl-2-thienylmethyleneamino)-4,5-dihydro-1H-1,2,4-triazol-5-ones: Experiment and DFT Calculations." Heterocyclic Communications 27, no. 1 (2021): 1–16. http://dx.doi.org/10.1515/hc-2020-0118.

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Abstract In the present study, 3-p-methoxybenzyl/m-chlorobenzyl/phenyl-4-(3-methyl-2-thienylmethyleneamino)-4,5-dihydro-1H-1,2,4-triazol-5-ones were obtained from the reaction between 3-methylthiophene-2-carbaldehyde and three different 4-amino-(3-p-methoxybenzyl/m-chlorobenzyl/phenyl)-4,5-dihydro-1H-1,2,4-triazole-5-ones. In order to compare experimental and theoretical values, the geometric parameter, electronic, nonlinear optical properties, molecular electrostatic potentials and spectroscopic properties of 3-substituted-4-(3-methyl-2-thienylmethyleneamino)-4,5-dihydro-1H-1,2,4-triazol-5-on

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4

Avci, Davut, and Semiha Bahceli. "Quantum chemical insight into molecular structure, spectroscopic and nonlinear optical studies on methylene bis(dithiobenzoate)-=SUP=-*-=/SUP=-." Оптика и спектроскопия 129, no. 9 (2021): 1136. http://dx.doi.org/10.21883/os.2021.09.51338.1060-21.

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In this study, the methylene bis(dithiobenzoate) molecule, (C15H12S4), as a bioactive molecule has been subjected to quantum chemical computations using density functional theory (DFT) in order to investigate the molecular geometry, IR, UV-visible and NMR spectral studies. The title molecule has been optimized at the B3LYP, B3PW91 and PBE11PBE levels of DFT and 6-311G(d,p) basis set. Furthermore, the vibrational frequencies, the HOMO-LUMO energy levels, the 1H and 13C NMR chemical shifts (ppm), nonlinear optical properties calculations of the title compound were obtained by B3LYP, B3PW91 and P

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5

Diwaker and Abhishek Kumar Gupta. "Quantum Chemical and Spectroscopic Investigations of (Ethyl 4 hydroxy-3-((E)-(pyren-1-ylimino)methyl)benzoate) by DFT Method." International Journal of Spectroscopy 2014 (July 9, 2014): 1–15. http://dx.doi.org/10.1155/2014/841593.

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In the present work we have reported the optimized ground state geometry, harmonic vibrational frequencies, NMR chemical shifts, NBO analysis, and molecular electrostatic potential surface map of the title compound using DFT/B3LYP/6-311++G(2d, 2p) level of theory. We have compared our calculated results with the experimentally obtained values and found that both are in close agreement with each other. We have used the gauge-invariant atomic orbital (GIAO) approach to calculate the NMR (13C and 1H) chemical shifts using Gaussian 09 package. TD-DFT (time-dependent DFT) approach has been used to

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6

Sarojini, K., H. Krishnan, Charles C. Kanagam, and S. Muthu. "Molecular Structure, Vibrational Spectroscopy and Homo, Lumo Studies of 4-methyl-N-(2-methylphenyl) Benzene Sulfonamide Using DFT Method." Advanced Materials Research 665 (February 2013): 101–11. http://dx.doi.org/10.4028/www.scientific.net/amr.665.101.

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The sulfonamide compound, 4-methyl-N-(2-methylphenyl) benzene sulfonamide has been synthesized and characterized by FTIR, NMR, UV-Vis, single crystal X-ray diffraction and thermal analysis. Density functional (DFT) calculations have been carried out for the title compound by performing DFT level of theory using B3LYP/6-31G (d,p) basis set. The calculated results show that the predicted geometry can well reproduce the structural parameters. Predicted vibrational frequencies have been assigned and compared with the experimental IR spectra and they support each other. In addition, atomic charges,

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7

Li, Hong Zhi, Lin Li, Zi Yan Zhong, Yi Han, LiHong Hu, and Ying Hua Lu. "An Accurate and Efficient Method to Predict Y-NO Bond Homolysis Bond Dissociation Energies." Mathematical Problems in Engineering 2013 (2013): 1–10. http://dx.doi.org/10.1155/2013/860357.

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The paper suggests a new method that combines the Kennard and Stone algorithm (Kenstone, KS), hierarchical clustering (HC), and ant colony optimization (ACO)-based extreme learning machine (ELM) (KS-HC/ACO-ELM) with the density functional theory (DFT) B3LYP/6-31G(d) method to improve the accuracy of DFT calculations for the Y-NO homolysis bond dissociation energies (BDE). In this method, Kenstone divides the whole data set into two parts, the training set and the test set; HC and ACO are used to perform the cluster analysis on molecular descriptors; correlation analysis is applied for selectin

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8

Shakila, G., S. Periandy, and S. Ramalingam. "Molecular Structure and Vibrational Analysis of 1-Bromo-2-Chlorobenzene Using ab initio HF and Density Functional Theory (B3LYP) Calculations." Journal of Atomic, Molecular, and Optical Physics 2011 (August 11, 2011): 1–10. http://dx.doi.org/10.1155/2011/512841.

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The FT-Raman and FT-IR spectra for 1-bromo-2-chlorobenzene (1B2CB) have been recorded in the region 4000–100 cm−1 and compared with the harmonic vibrational frequencies calculated using HF/DFT (B3LYP) method by employing 6-31+G (d, p) and 6-311++G (d, p) basis set with appropriate scale factors. IR intensities and Raman activities are also calculated by HF and DFT (B3LYP) methods. Optimized geometries of the molecule have been interpreted and compared with the reported experimental values of some substituted benzene. The experimental geometrical parameters show satisfactory agreement with the

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9

Feindel, Kirk W., and Roderick E. Wasylishen. "Phosphorus magnetic shielding tensors for transition-metal compounds containing phosphine, phosphido, and phosphinidene ligands: Insights from computational chemistry." Canadian Journal of Chemistry 82, no. 1 (2004): 27–44. http://dx.doi.org/10.1139/v03-176.

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The present study examines the quality of the restricted HartreeFock (RHF) ab initio, B3LYP hybrid density functional theory (DFT), and relativistic zeroth-order regular approximation (ZORA) DFT methods for the calculation of phosphorus chemical shift (CS) tensors in phosphine, phosphido, and phosphinidene transition-metal complexes. A detailed comparison of calculated and experimental 31P CS tensors allows us to identify the characteristic advantages of each computational method. The results from B3LYP and ZORA-DFT calculations indicate that a double-ζ quality basis set reproduces experiment

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10

Avcı, Davut, Adil Başoğlu, and Yusuf Atalay. "Density Functional Theory and ab initio Hartree-Fock Calculations of Molecular Structure and Vibrational Spectra of Anilinium Nitrate." Zeitschrift für Naturforschung A 63, no. 10-11 (2008): 712–20. http://dx.doi.org/10.1515/zna-2008-10-1115.

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The molecular geometry, vibrational frequencies, infrared intensities, Raman scattering activities and several thermodynamic parameters of anilinium nitrate in the ground state have been calculated by both Hartree-Fock (HF) and three density functional theory (DFT) methods (B3LYP, BLYP and B3PW91) using the 6-31G(d) basis set. The results of the optimized molecular structure are presented and compared with the experimental X-ray structure. The optimized geometric bond lengths are described very well by the HF method while bond angles are reproduced more accurately by the DFT methods. Compariso

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11

Song, Xiumei, Fuling Xue, Zongcai Feng, Yun Wang, Zhaoyang Wang, and Yanli Xi. "A Combined Experimental and Theoretical Study on the Reaction Mechanism and Molecular Structure of 4-(Diphenylamino)-3-iodo-2(5H)-furanone." Australian Journal of Chemistry 70, no. 7 (2017): 837. http://dx.doi.org/10.1071/ch16616.

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The simultaneous α-iodination and Nβ-arylation mechanism of 5-alkyloxy-4-phenylamino-2(5H)-furanone by (diacetoxyiodo)benzene was investigated by means of density functional theory (DFT) with B3LYP/6-31G*//LANL2DZ, selecting 4-(diphenylamino)-5-methyloxy-3-iodo-2(5H)-furanone as the calculation model. In addition, the effect of solvent on the reaction pathway was investigated using the Polarisable Continuum Model (PCM). Good agreement was found between the computational and the experimental results. Furthermore, single crystals of 4-(diphenylamino)-5-ethoxy-3-iodo-2(5H)-furanone were grown by

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12

Shaikhullina, R. M., G. M. Hrapkovsky, and M. M. Shaikhullina. "N-propyl nitrate vibrational spectrum analysis using DFT B3LYP quantum-chemical method." Journal of Physics: Conference Series 1015 (May 2018): 032125. http://dx.doi.org/10.1088/1742-6596/1015/3/032125.

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13

Larsen, Gustavo. "A performance comparison between the CEP effective core potential/triple-split basis set approach and an all-electron computational method with emphasis on small Ti and V alkoxide complexes." Canadian Journal of Chemistry 78, no. 2 (2000): 206–11. http://dx.doi.org/10.1139/v99-225.

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The structures of 30 neutral and positively charged small clusters were optimized and a number of hypothetical reaction pathways were investigated to compare the performance of the B3LYP/CEP-121G(d) Effective Core Potential/triple-split basis set method (ECP, method 1) and the B3LYP/6-311G(d) approach (method 2) for geometry optimizations. In addition, single point calculations at the B3LYP/CEP-121+G(d,p) (on geometries optimized by method 1) and at the B3LYP/6-311+G(d,p) (on optimized structures from methods 1 and 2) levels were also carried out. The augmented CEP-121G scheme is roughly 1.4 t

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14

Arslan, Hakan, Aydin Demircan, Gun Binzet, and Ilhan Ozer Ilhan. "Vibrational Spectroscopy Investigation Using Ab Initio and Density Functional Theory Analysis on the Structure oftert-Butyl 3a-Chloroperhydro-2,6a-epoxyoxireno[e]isoindole-5-carboxylate." Journal of Chemistry 2013 (2013): 1–13. http://dx.doi.org/10.1155/2013/124659.

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The molecular structure, vibrational frequencies, and infrared intensities of thetert-butyl 3a-chloroperhydro-2,6a-epoxyoxireno[e]isoindole-5-carboxylate were calculated by the HF and DFT (BLYP and B3LYP) methods using 6-31G(d) and 6-31G(d,p) basis sets. The FT infrared spectrum of the solid sample was measured under standard condition. We obtained two stable conformers for the title compound; however Conformer 1 is approximately 0.2 kcal/mol more stable than the Conformer 2. The comparison of the theoretical and experimental geometry of the title compound shows that the X-ray parameters fairl

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15

Baggio, Alan R., Daniel F. S. Machado, Valter H. Carvalho-Silva, Leonardo G. Paterno, and Heibbe Cristhian B. de Oliveira. "Rovibrational spectroscopic constants of the interaction between ammonia and metallo-phthalocyanines: a theoretical protocol for ammonia sensor design." Physical Chemistry Chemical Physics 19, no. 17 (2017): 10843–53. http://dx.doi.org/10.1039/c6cp07900h.

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We developed an adapted theoretical approach based on DFT calculations (B3LYP) and the nuclear Schrödinger equation using the Discrete Variable Representation method to model the interaction of ammonia with metallo-phthalocyanines.

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16

Başköse, U., Sevgi Bayarı, Semran Sağlam, and Hacı Özışık. "Theoretical investigation of the Anti-Parkinson drug rasagiline and its salts: conformations and infrared spectra." Open Chemistry 10, no. 2 (2012): 395–406. http://dx.doi.org/10.2478/s11532-011-0162-z.

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AbstractThe conformational analysis of rasagiline [N-propargyl-1(R)-aminoindan] was performed by the density functional theory (DFT) B3LYP method using the 6–31++G (d,p) basis set. A single point energy calculations based on the B3LYP optimized geometries were also performed at MP2/6-31++G (d, p) level. The vibrational frequencies of the most stable conformer of rasagiline was calculated at the B3LYP level and vibrational assignments were made for normal modes on the basis of scaled quantum mechanical force field (SQM) method. The influence of mesylate and ethanedisulfonate salts on the geomet

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17

Nurkenov, O. A., L. K. Abulyaissova, and G. Sh Zhaksybayeva. "Structural and spectral properties of quinolizidine alkaloids: quantum chemical calculations." Chemical Bulletin of Kazakh National University, no. 3 (September 30, 2019): 28–36. http://dx.doi.org/10.15328/cb1089.

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Structural and spectroscopic properties of quinolizidine alkaloids lupinine and epilupinine stereoisomers were studied theoretically. The influence of the calculation method and structural change in the molecule on the results of geometry and other properties of compounds was considered. The equilibrium geometry, harmonic vibrational frequencies and infrared intensities were obtained by means of density functional theory (DFT/B3LYP) calculations with the splitvalence medium-sized 6-31G(d) basis and Dunning’s correlation consistent basis set cc-pVDZ. From the optimized structure of the (+)-lupi

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18

TOY, MEHMET, and HASAN TANAK. "DFT QUANTUM CHEMICAL STUDIES ON 1-[N-(2-PYRİDYL) AMİNOMETHYLİDENE]-2(1H)-NAPHTALENONE." Journal of Theoretical and Computational Chemistry 11, no. 04 (2012): 745–62. http://dx.doi.org/10.1142/s0219633612500502.

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Quantum chemical calculations of the structure, molecular electrostatic potential and thermodynamic functions have been performed using the density functional (DFT/B3LYP) method with the 6-311++G(d,p) basis set for the title compound 1-[N-(2-pyridyl)aminomethylidene}-2(1H)-Naphtalenone. The energetic behavior of the title compound in solvent media has been examined by applying the Onsager and the polarizable continuum model. To investigate second order nonlinear optical properties of the title compound, the electric dipole μ, the polarizability α and the first hyperpolarizability β were comput

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Ghasemi, Ashraf Sadat, Mahsan Deilam, and Fereydoun Ashrafi. "INVESTIGATION OF MOLECULAR STRUCTURE AND EXPERIMENTAL AND THEORETICAL SPECTROSCOPIC STUDIES OF ANTICANCER DRUGS - A REVIEW." Ciência e Natura 38, no. 2 (2016): 1124. http://dx.doi.org/10.5902/2179460x21525.

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In many literatures, both experimental and computational study on molecular structure and spectroscopic assignments of anticancer drugs has been reported. The molecular geometry was obtained from the X-ray structure determination exprimentally and optimized using computational chemistry methods like Density Functional Theory (DFT) method. In this review, we have investigated calculations based on density functional theory at the B3LYP/6-31G(d,p) and B3LYP/6-311++G(d,p) levels of theory. From the optimized geometry of the molecules, Molecular structure (bond lengths, bond angles and torsion ang

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20

Park, Jong-Kil, and Sang Joon Choe. "Comparison of different theory models and basis sets for the calculation of FbC-M10Iso-Bn geometry and geometries of chlorin-imide and chlorin-isoimide isomeric pairs." Journal of Porphyrins and Phthalocyanines 17, no. 05 (2013): 376–83. http://dx.doi.org/10.1142/s1088424613500582.

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Various density functional theory (DFT) methods with different basis sets to predict the molecular geometry of FbC-M10Iso-Bn macrocycle, a chlorin-isoimide, are compared in this study. DFT methods, including M06-2X, B3LYP, LSDA, B3PW91, PBEPBE, and BPV86, are examined. Different basis sets, such as 6-31G*, 6-31+G (d, p), 6-311+G (d, p), 6-311++G (d, p), cc-PVDZ, cc-PVTZ, and cc-PVQZ are also considered. The examined hybrid DFT methods are in agreement with the geometry of X-ray crystallography available for comparison. B3LYP/cc-PVDZ level is particularly consistent with available X-ray crystal

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da, Costa, Sebastião Silva, O. de, et al. "Theoretical study via DFT for prediction of 13C and 1H NMR data of two diterpenoids derived from the root of salvia grandifolia." Journal of the Serbian Chemical Society 84, no. 6 (2019): 591–98. http://dx.doi.org/10.2298/jsc180927081d.

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The DFT method has become a promising alternative in the support of traditional NMR experimental techniques, comparing experimental data with theoretical data, thereby achieving accurate and satisfactory results. In the present study, the experimental data of two diterpenes were compared to the theoretical data obtained by the GIAO method, applying DFT at the B3LYP/cc-pVDZ and B3PW91/DGDZVP levels to verify the degree of correlation, significance and predictability of the models obtained with the purpose of proving which of the computational methods is the most efficient for this class of subs

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22

Bashiz, Roghieh Tarlani, Sara Shahriari, Neda Samiei Soofi, et al. "Basis Sets and Nuclear Magnetic Resonance Shielding Effects for Mixing of MWBN and CNTs." Journal of Computational and Theoretical Nanoscience 13, no. 10 (2016): 6440–45. http://dx.doi.org/10.1166/jctn.2016.5583.

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Density functional theory calculations (DFT), as well as hybrid methods (B3LYP) and HF method for MWCNTs have been carried out to study structural stability. The geometry of the MWCNTs have been optimized at DFT and HF methods within CCPTZ-CCPVZ, EPR-II, EPR-II, 6-31G* and 6-31++G** basis sets. According to GIAO method, NMR parameters have been evaluated. The Gaussian quantum chemical package is used for all calculations. The gauge including atomic orbital (GIAO) approach was applied for chemical shielding calculations of (5, 5)@(10, 10), (3, 3)@(7, 7), (4, 4)@(8, 8) DWCNTs.

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Han, May Win, Piyasiri Ekanayake, Lim Chee Ming, and Voo Nyuk Yoong. "DFT/TD-DFT Studies on the Lawsone (Henna) as a Photosensitizer for Dye-Sensitized Solar Cells." Applied Mechanics and Materials 789-790 (September 2015): 56–60. http://dx.doi.org/10.4028/www.scientific.net/amm.789-790.56.

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In this study, the parameters of the photo-electrochemical properties, such as the ground state geometries, excitation energy, electronic structures, optical properties and electronics transition of lawsone were investigated by using density functional theory ( DFT ) and time dependent - DFT with B3LYP/6-31G( d) method. The solvent effect was considered in the DFT calculations and compared with the value of vacuum. From the analyses of electronic and optical properties, it is found that the lawsone satisfy the condition for good conversion efficiency as DSSCs device.

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Singin, Pavel V., Mikhail K. Islyaikin, Irina P. Trifonova, Vladimir A. Burmistrov, and Oscar I. Koifman. "Simulation of porphyrin-ethanol solvate shell by DFT method." Journal of Porphyrins and Phthalocyanines 19, no. 11 (2015): 1212–18. http://dx.doi.org/10.1142/s1088424615501072.

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Theoretical studies on porphyrin-ethanol solvates containing from 1 to 8 ethanol molecules have been carried out by density functional theory (DFT) calculations using hybrid (B3LYP) and meta-GGA (M06-L) functionals. It was established that porphirin molecule can be considered as two centered protones acceptor. Specific solvation is at the base of porphyrin-(EtOH)n interactions and results in a distortion of macrocycle planar structure. The nucleophilic solvation energy of the porphirin pyrrole demonstrates dependence on the number of molecules in the ethanol solvate, being the highest for the

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Wang, Ying. "Theoretical Study on Fluorescence Spectra of Three Coumarin Derivatives." Applied Mechanics and Materials 389 (August 2013): 25–28. http://dx.doi.org/10.4028/www.scientific.net/amm.389.25.

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The fluorescence spectra of three coumarin derivatives are studied. Geometric configurations of the three compounds are optimized by DFT method of quantum chemistry on B3LYP/6-31G. There is no imaginary frequency in vibrational analysis. Their excitation spectra are calculated by TD-DFT method. Furthermore, geometric configurations in excited state of the three compounds are optimized by CIS method. Based on the excited configuration emission spectra are also calculated. All the calculated results are in good agreement with experimental values.

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Sanjaya, Rochmad K., Juliandri Juliandri, Iman Rahayu, Nurul Ismillayli, and Dhony Hermanto. "CHEMICAL DEGRADATION OF NAFION MEMBRANES UNDER PEMFC AS INVESTIGATED BY DFT METHOD." Jurnal Sains Materi Indonesia 21, no. 2 (2020): 49. http://dx.doi.org/10.17146/jsmi.2020.21.2.5582.

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CHEMICAL DEGRADATION OF NAFION MEMBRANES UNDER PEMFC AS INVESTIGATED BY DFT METHOD. An exsitu method has been developed to performance of Nafion's membrane in PEMFC (Proton Electrolyt Membrane Fuel Cells), caused by the chemical degradation of ·OH and ∙H radicals. The change of the chemical structure occurring during the degradation were primarily calculated of the relative energy of reactions by DFT (Density Functional Theory) method approach in the Gaussian software. This study aims to determine whether DFT method with functional B3LYP, PBEPBE, and B3PW91 and base sets 6-311++G can be used i

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Venkatesh, G., M. Govindaraju, P. Vennila, and C. Kamal. "Molecular structure, vibrational spectral assignments (FT-IR and FT-RAMAN), NMR, NBO, HOMO–LUMO and NLO properties of 2-nitroacetophenone based on DFT calculations." Journal of Theoretical and Computational Chemistry 15, no. 01 (2016): 1650007. http://dx.doi.org/10.1142/s0219633616500073.

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The FT-IR and FT-Raman analyses of 2-nitro acetophenone (2NAP) have been carried out by density functional theory (DFT) calculations based on B3LYP level with 6-31G*/6-311[Formula: see text]G** basis set. The gauge-independent atomic orbital (GIAO) method has been used to get 1H NMR and [Formula: see text]C NMR chemical shifts. From DFT calculations, various parameters such as atomic charges, HOMO–LUMO energies and Dipole moment have been obtained. The molecular electronic potential (MEP) has also been derived for 2NAP. In order to find the electronic excitation energies, oscillator strength a

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Lobato, Cleison C., Rai C. Silva, Vitor H. S. Sanches та ін. "Application of Chemometric Techniques for Validation of Computational Methods Applied in Molecular Modeling of 6α-Hidroxyvouacapan-7β, 17β-Lactone with Antiproliferative Activity in Leukemia Cells". Journal of Computational and Theoretical Nanoscience 17, № 11 (2020): 4855–65. http://dx.doi.org/10.1166/jctn.2020.9461.

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Hidroxyvouacapan-6α-7β, 17β-lactone (HVL) is a synthetic derivative of 6α, 7β-dihydroxyvouacapan-17β-oic acid (ADV) which was isolated from the fruits of Pterodon polygalaeflorus Benth. Both compounds showed anti-inflammatory and analgesic activities. According to studies conducted by Euzébio et al. in 2009 and 2010, ADV, HVL and some derivatives showed antiproliferative activity in different line of cancer cells, including the K562 leukemia. In this paper, we propose a combination of quantum-chemical methods, multivariate analysis and statistical to assess semi-empirical (AM1, PM3 and ZINDO),

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Чернова, Елена Михайловна, Андрей Анатольевич Репин, Владимир Владимирович Туровцев, and Юрий Димитриевич Орлов. "A STUDY OF THE ALKYLPROPARGYL RADICAL ELECTRON STRUCTURES IN THE FRAMEWORK OF QTAIM." Вестник Тверского государственного университета. Серия: Химия, no. 2(40) (June 6, 2020): 46–52. http://dx.doi.org/10.26456/vtchem2020.2.6.

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Методом DFT B3LYP/6-311++G(3df,3pd) найдено распределение электронной плотности соединений гомологического ряда пропаргильных радикалов. В рамках квантовой теории атомов в молекуле (QTAIM) проведено исследование их электронного строения, выделен радикальный центр и отмечена делокализация спиновой плотности по значительному объему радикалов, что можно объяснить в рамках классической теории как суперпозицию структур. The electron density of the homologues of the propargyl radical series were found by DFT B3LYP/6-311++G(3df, 3pd) method. Within the “quantum theory of atoms in a molecules” (QTAIM)

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Guo, Feng, Hong Zhang, Chao-Yang Zhang, Xin-Lu Cheng, and Hai-Quan Hu. "Effect of electronic excitation to intermolecular proton transfer in bulk nitromethane: Tuned parameter SCC-DFTB and first principles study." Journal of Theoretical and Computational Chemistry 14, no. 02 (2015): 1550013. http://dx.doi.org/10.1142/s0219633615500133.

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To understand the reaction mechanism involving hydrogen transfers through hydrogen-bond bridge, we carried out both Self-Consistent Charge Density Functional Tight-Binding (SCC-DFTB) calculations of bulk nitromethane and Density Functional Theory (DFT) calculations of singlet ground state/triplet excited state molecular nitromethane using B3LYP functional. Firstly, we tuned the repulsive parameters of the SCC-DFTB method for nitromethane with dataset calculated from DFT at B3LYP/6-311g level. The molecular dynamics simulations are carried out with tuned parameters to get the dynamical properti

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31

Makhyoun, Mohamed Abdalla, and Raghdaa Adel Massoud. "Theoretical calculation of the exchange coupling constant in some polymeric nickel(II) complexes using range-separated functionals." European Journal of Chemistry 9, no. 4 (2018): 382–85. http://dx.doi.org/10.5155/eurjchem.9.4.382-385.1781.

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The magnetic parameters (J, g) of two nickel(II) 1D polymers (Ni(en)(ox) and Ni(ox) (ampy)2; where en = ethylene diamine, ox = oxalate, ampy = 4-amino-pyridine) were calculated using 6-311+G* basis set and six range-separated DFT functionals (CAM-B3LYP, LC-BLYP, wB97, wB97X, wB97X-D3 and B2T-PLYP) together with the hybrid B3LYP method for sake of comparison. We found that the wB97, CAM-B3LYP and wB97X-D3 methods gave approximate value of J for compound 1 and the B2T-PLYP method was found to be the best method for compound 2. The g values were calculated by the coupled perturbed approach. Howev

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32

Ünver, Yasemin, Halil Gökce, Ersan Bektaş, Fatih Çelik, and İsmail Değirmencioğlu. "New bis 1,3,4-oxadiazole derivatives: syntheses, characterizations, computational studies, and antioxidant activities." Canadian Journal of Chemistry 96, no. 12 (2018): 1047–59. http://dx.doi.org/10.1139/cjc-2018-0101.

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In this study, two new bis oxadiazole derivatives (2a and 2b) were synthesized. The new compounds were characterized by elemental analyses, IR, 1H NMR, 13C NMR, and mass spectral studies and were tested for their antioxidant activity. According to the results, it was observed that the synthesized compounds (2a and 2b) had a very high activity in both 2,2-diphenyl-1-picrylhydrazyl (DPPH) and ferric reducing ability of plasma (FRAP) tests. The approximate geometries of the compounds 2a and 2b were prepared with GaussView5 visualization program. The optimized molecular geometric parameters, vibra

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33

Gopalakrishnan, Mohan, Krishnan Thirumoorthy, Nattamai S. P. Bhuvanesh, and Nallasamy Palanisami. "Eight membered cyclic-borasiloxanes: synthesis, structural, photophysical, steric strain and DFT calculations." RSC Advances 6, no. 61 (2016): 55698–709. http://dx.doi.org/10.1039/c6ra02080a.

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A series of eight membered cyclic borasiloxanes were synthesized and structurally characterized. The photophysical properties were investigated. HOMO–LUMO, hyperpolarizability and steric strain were computed by B3LYP/6-31+G** method.

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34

Ruangchaithaweesuk, Songtham, Juthathip Chorkate, Thana Maihom, et al. "Combined Computational and Experimental Studies of Trans- and Cis-Isomers of Potassium Diaquabis(Oxalato)Chromate (III)." Key Engineering Materials 757 (October 2017): 103–7. http://dx.doi.org/10.4028/www.scientific.net/kem.757.103.

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The trans- and cis-isomers of potassium diaquabis(oxalato)chromate (III) were studied computationally and experimentally. The structures of trans- and cis-configurations of [Cr(H2O)2(C2O4)2]- were optimized by DFT methodology with various functionals namely: B3LYP, CAM-B3LYP, TPSS, PBE, M06-L and ωB97X-D along with the more sophisticated MP2 method. The calculations show that the most stable forms for both isomers are in quartet states. The results from all DFT methods reveal that the cis-isomer is literally more stable than the trans-isomer with the lower average relative energy of 2.1 kcal/m

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35

Toh, Pek Lan, Montha Meepripruk, Lee Sin Ang, Shukri Sulaiman, and Mohamed Ismail Mohamed-Ibrahim. "First Principles Study on the Stability and Electronic Structures of 7,8-Dichloro-4-Oxo-4H-Chromene-3-Carbaldehyde." Applied Mechanics and Materials 855 (October 2016): 31–36. http://dx.doi.org/10.4028/www.scientific.net/amm.855.31.

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The molecular structures and electronic properties of 7,8-Dichloro-4-Oxo-4H-Chromene-3-Carbaldehyde, C10H4Cl2O3 have been studied using Density Functional Theory (DFT) method. The calculation of geometry optimization was conducted to find the local energy minimum of C10H4Cl2O3 molecular system. The equilibrium geometries were used to determine the HOMO-LUMO gaps, Mulliken atomic charges, and other electronic structures of C10H4Cl2O3. The significant findings from DFT/B3LYP functional within the basis sets of 6-31G**, 6-31++G**, 6-311G**, and 6-311++G** show that the optimized geometries of C10

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36

Pandey, Anoop Kumar, Shamoon Ahmad Siddiqui, Apoorva Dwivedi, Kanwal Raj, and Neeraj Misra. "Density functional theory study on the molecular structure of loganin." Spectroscopy 25, no. 6 (2011): 287–302. http://dx.doi.org/10.1155/2011/361849.

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The computational Quantum Chemistry (QC) has been used for different types of problems, for example: structural biology, surface phenomena and liquid phase. In this paper we have employed the density functional method for the study of molecular structure of loganin. The equilibrium geometry, harmonic vibrational frequencies and infrared intensities were calculated by B3LYP/6-311G (d, p) method and basis set combinations. It was found that the optimized parameters obtained by the DFT/B3LYP method are very near to the experimental ones. A detailed conformational analysis was carried out. A detai

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Zeng, Xiu Lin, Xue Hai Ju, and Si Yu Xu. "Interatomic Potential and Thermodynamic Property of Diatomic Uranium." Advanced Materials Research 550-553 (July 2012): 2810–13. http://dx.doi.org/10.4028/www.scientific.net/amr.550-553.2810.

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Potential energy scan for U2 was performed by density functional theory (DFT) method at the B3LYP level in combination with the (ECP80MWB_AVQZ + 2f) basis set. The dissociation energy of U2, after being corrected for the zero-point vibrational energy, is 2.482 eV, which is in good agreement with the experiment. The calculated energy was fit to the typical potential functions of Morse, Lennard-Jones (L-J) and Rydberg. Both the Morse and Rydberg functions are good representatives of the potentials, but the Lennard-Jones function is not. The anharmonicity constant is very small. The anharmonic fr

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Gong, Liangfa, Jieming Xiong, Xinmin Wu, Chuansong Qi, Wei Li, and Wenli Guo. "Density Functional Study of Structures and Electron Affinities of BrO4F/BrO4F-." International Journal of Molecular Sciences 10, no. 7 (2009): 3128–48. http://dx.doi.org/10.3390/ijms10073128.

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The structures, electron affinities and bond dissociation energies of BrO4F/BrO4F− species have been investigated with five density functional theory (DFT) methods with DZP++ basis sets. The planar F-Br…O2…O2 complexes possess 3A' electronic state for neutral molecule and 4A' state for the corresponding anion. Three types of the neutral-anion energy separations are the adiabatic electron affinity (EAad), the vertical electron affinity (EAvert), and the vertical detachment energy (VDE). The EAad value predicted by B3LYP method is 4.52 eV. The bond dissociation energies De (BrO4F → BrO4-mF + Om)

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39

Benhalima, N., S. Yahiaoui, N. Boubegra, et al. "Quantum chemical investigation of spectroscopic, electronic and NLO properties of (1E, 4E)-1-(3-nitrophenyl)-5-phenylpenta-1,4-dien-3-one." International Journal of Advanced Chemistry 6, no. 1 (2018): 121. http://dx.doi.org/10.14419/ijac.v6i1.11795.

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In the present work the optimized molecular geometry and harmonic vibrational frequencies of chalcone derivative were calculated by DFT/B3LYP method with 6–31G (d,p) basis set. The vibrational assignments were performed on the basis of the potential energy dis-tribution (PED) of the vibrational modes. Natural bond orbital (NBO) analysis has been performed on title compound using B3LYP/6–31G (d,p) and HSEh1PBE /6–31G (d,p) levels in order to elucidate intermolecular hydrogen bonding, intermolecular charge transfer (ICT) and delocalization of electron density. Mulliken atomic charges, natural po

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40

Ashok Shinde, Rahul, Vishnu A. shok Adole, Bapu Sonu Jagdale, and Thansing Bhavsing Pawar. "Experimental and Theoretical Studies on the Molecular Structure, FT-IR, NMR, HOMO, LUMO, MESP, and Reactivity Descriptors of (E)-1-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one." Material Science Research India 17, SpecialIssue1 (2020): 54–72. http://dx.doi.org/10.13005/msri.17.special-issue1.07.

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The present research deals with the synthesis, characterization and density functional theory (DFT) study of (E)-1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (DTMPP). For the computational investigation, DFT method at B3LYP/6-311++G(d,p) basis set has been used. Herein, structural properties like molecular structure, bond lengths, and bond angles of the DTMPP have been explored. The all-important examination of the electronic properties; HOMO and LUMO energies were studied by the time-dependent DFT (TD-DFT) method. The experimental and theoretical spectrosc

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41

Ardjani, Ahmed Taki Eddine, and Sidi Mohamed Mekelleche. "Theoretical study of the structure, spectroscopic properties and anti-cancer activity of tetrahydrochromeno[4,3-b]quinolines." Journal of Theoretical and Computational Chemistry 14, no. 07 (2015): 1550052. http://dx.doi.org/10.1142/s0219633615500522.

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In the present work, a theoretical study of the geometrical structures and spectroscopic (IR, 1H and [Formula: see text]C NMR, UV-visible) properties, and anti-cancer activity of cis-fused tetrahydrochromeno[4,3-b]quinolines have been performed. The equilibrium geometries have been optimized at the B3LYP/6-31G(d) computational level and the present study puts in evidence the stability preference of the cis stereoisomers in comparison with the trans ones as expected experimentally. The vibrational frequencies and IR spectra were calculated at the same level of theory and compared to experimenta

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42

Yoshida, Yoshiaki, Yasuteru Mawatari, and Masayoshi Tabata. "Proposed Mechanism for the High-Yield Polymerization of Oxyethyl Propiolates with Rh Complex Catalyst Using the Density Functional Theory Method." Polymers 11, no. 1 (2019): 93. http://dx.doi.org/10.3390/polym11010093.

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In this study, poly(oxyethyl propiolate)s (POP)s featuring various oxyethylene derivatives are synthesized using a [Rh(norbornadiene)Cl]2 catalyst. In particular, POPs featuring the normal oxyethylene chain in the side-chain exhibit excellent yields and high molecular weights in methanol and N,N-dimethylformamide at 40 °C, compared with poly(n-alkyl propiolate)s (PnAP)s. The high reactivity of the oxyethyl propiolate (OP) monomers is clarified by considering the time dependences of the polymerization yields of OPs and alkyl propiolates (Aps). Furthermore, the monomer structure and intermediate

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43

Anizaim, Ainizatul Husna, Muhamad Fikri Zaini, Muhammad Adlan Laruna, Ibrahim Abdul Razak та Suhana Arshad. "(E)-1-(Benzo[d][1,3]dioxol-5-yl)-3-([2,2′-bithiophen]-5-yl)prop-2-en-1-one: crystal structure, UV–Vis analysis and theoretical studies of a new π-conjugated chalcone". Acta Crystallographica Section E Crystallographic Communications 75, № 5 (2019): 632–37. http://dx.doi.org/10.1107/s2056989019004912.

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In the title compound, C18H12O3S2, synthesized by the Claisen–Schmidt condensation method, the essentially planar chalcone unit adopts an s-cis configuration with respect to the carbonyl group within the ethylenic bridge. In the crystal, weak C—H...π interactions connect the molecules into zigzag chains along the b-axis direction. The molecular structure was optimized geometrically using Density Functional Theory (DFT) calculations at the B3LYP/6–311 G++(d,p) basis set level and compared with the experimental values. Molecular orbital calculations providing electron-density plots of HOMO and L

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44

El Maliki, Z., M. Bouachrine, M. Hamidi, L. Bejjit, and M. Haddad. "Theoretical Studies on the Structural, Electronic and Optical Properties of the New π-conjugated Copolymers Based on Carbazole and Thiophene." Journal of Scientific Research 4, no. 1 (2011): 119. http://dx.doi.org/10.3329/jsr.v4i1.7450.

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This work reports a theoretical investigation of π-conjugated oligomers constituted by n units (n = 1-4) based on carbazole and ethylenedioxythiophene. The molecular geometry, torsional potential, electronic and optical properties of the oligomers [Cbz-(Edot)n-Cbz] (n = 1-4) are investigated using DFT (B3LYP/3-21G*) calculations. The discussion is focused on the influence of chain length on the properties of these copolymers. The analyses of torsional angles for [Cbz-(Edot)4-Cbz] reveal that the structure has a anti-planar conformation. The electronic properties of the molecules, HOMO, LUMO an

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45

Raftani, M., T. Abram, W. Loued та ін. "The optoelectronic properties of π-conjugated organic molecules based on terphenyl and pyrrole for BHJ solar cells: DFT / TD-DFT theoretical study". Current Chemistry Letters 10, № 4 (2021): 489–502. http://dx.doi.org/10.5267/j.ccl.2021.4.002.

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In the present paper, four π-conjugated materials, based on terphenyl and pyrrole, with A–D–A structure have been theoretically studied to propose new organic compounds to be used in the organic solar cell field. Moreover, the geometrical and optoelectronic properties of the designed molecules M1, M2, M3 and M4 have been computed after optimization in their fundamental states, using the quantum chemical method DFT / B3LYP/ 6−311G (d, p). Different parameters including HOMO and LUMO energy levels, bandgap energy, frontier molecular orbital (FMO), chemical reactivity indices, the density of stat

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46

JIA, TING-JIAN, GE SONG, PENG-WEI LI, TING-CHAO HE, YU-JUN MO, and YU-TING CUI. "VIBRATIONAL MODES STUDY OF METHYL ORANGE USING SERS-MEASUREMENT AND THE DFT METHOD." Modern Physics Letters B 22, no. 29 (2008): 2869–79. http://dx.doi.org/10.1142/s0217984908017345.

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This paper experimentally observes the Normal Raman spectrum (NRS) and infrared absorption spectrum of methyl orange (MO) and presents theoretical vibrational spectra calculated from a density functional theory (DFT) method on the basis of B3LYP with 6–31 basis set. The calculated results show very good agreement with the experimentally observed IR and Raman frequencies. We also report the surface enhanced Raman spectrum (SERS) of MO adsorbed on silver nanoparticles surface. Finally, the possible adsorbed state of MO on the silver nanoparticles surface is discussed.

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47

Sihelniková, Lucie, Stanislav Kozmon, and Igor Tvaroška. "DFT and Docking Study of Potential Transition State Analogue Inhibitors of Glycosyltransferases." Collection of Czechoslovak Chemical Communications 73, no. 5 (2008): 591–607. http://dx.doi.org/10.1135/cccc20080591.

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Conformational behavior of the [(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(phenylsulfanyl)tetrahydrofuran-2-yl]methyl sulfate anion (2), which is the potential transition state (TS) analogue of the inverting glycosyltransferases, was studied by means of two-dimensional potential-energy maps, using a density functional theory method at the B3LYP/6-31+G* level. The maps revealed the presence of eight low-energy domains which were refined at the B3LYP/6-311++G** level and led to six conformers in vacuum. In aqueous solution, two conformers dominate at equilibrium. The preferred conformers superimpose well

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48

Lü, Xudong, Yufei Ma, Yulian Tao, et al. "Conformers, Properties of the Anticancer Drug Plocabulin, and its Binding Mechanism with p-Glycoprotein: DFT and MD Studies." Australian Journal of Chemistry 74, no. 7 (2021): 529. http://dx.doi.org/10.1071/ch20320.

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Plocabulin (PM060184) is a promising new anticancer drug as a microtubule inhibitor. The conformational structure and properties of plocabulin have been studied theoretically. The initial structure was screened by the B3LYP/3-21G* method, and then 32 unique conformations were further optimised with the B3LYP/6-311G* method. The single-point energies were determined at the M06-L/6-311G(2df,p) level. The UV excitation of the most stable plocabulin conformation in methanol was studied by the TD-CAM-B3LYP/6-311G(2df,p) method. High-quality human p-glycoprotein model was obtained through homology m

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49

Atalay, Abdurrahman, Fatih Çelik, Yasemin Ünver, Kemal Sancak, and Kamil Kaygusuz. "Molecular Conformational Analysis, Spectroscopic Characterization, Intramolecular Hydrogen Bonding and Natural Bond Analysis of (E,Z)-2-(4- Amino-5-oxo-3-(thiophene-2-ylmethyl)-4,5-dihydro-1,2,4-triazole-1-yl)-N'- (thiophene-2-ylmethylene) Acetohydrazide." Letters in Organic Chemistry 16, no. 3 (2019): 215–25. http://dx.doi.org/10.2174/1570178615666181002141949.

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The optimized structural parameters and electronic properties including frontier molecular orbital (FMO) analysis, molecular electrostatic potential and NBO charge analysis of (E,Z)-2-(4- amino-5-oxo-3-(thiophene-2-ylmethyl)-4,5-dihydro-1,2,4-triazole-1-yl)-N&#039;-(thiophene-2-ylmethylene) acetohydrazide were investigated by using density functional theory (DFT) at B3LYP/6-311++G(d,p) level. The global reactivity parameters were evaluated in accordance with the energy values of HOMO and LUMO of each determined conformer. The molecule was experimentally characterized by means of FT-IR and

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50

Ali, Majid, Asim Mansha, Sadia Asim, Muhammad Zahid, Muhammad Usman, and Narmeen Ali. "DFT Study for the Spectroscopic and Structural Analysis of p-Dimethylaminoazobenzene." Journal of Spectroscopy 2018 (2018): 1–15. http://dx.doi.org/10.1155/2018/9365153.

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The study under consideration represents the computational calculations of Azo-based direct dye named p-(dimethylamino)azobenzene (DMAB) under the effect of solvents with different relative permittivities. A density functional theory (DFT) method at the B3LYP level with 6-311G++ was applied for the spectroscopic and structural analysis of the title compound. Calculations of geometric parameters (bond orders, bond lengths, and dihedral angles), electron densities, thermodynamic parameters, and orbital energies were performed for the title compound. Mulliken population analysis (MPA) as well as

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