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Journal articles on the topic 'B3LYP method'

Author: Grafiati

Published: 5 June 2025

Last updated: 2 August 2025

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1

Bhattarai, Shambhu, Pradeep Mareta, Philip W. Crawford, Jonathan M. Kessler, and Christina M. Ragain. "Improved Computational Prediction of the Electrochemical Reduction Potential of Twenty 3-Aryl-Quinoxaline-2-Carbonitrile 1,4-Di-N-Oxide Derivatives." Computation 11, no. 1 (2023): 9. http://dx.doi.org/10.3390/computation11010009.

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The ability of density functional theory (DFT) using the functional B3LYP with the cc-pVTZ basis set to accurately predict the electrochemical properties of 20 3-aryl-quinoxaline-2-carbonitrile 1,4-di-N-oxide derivatives in dimethylformamide (DMF) was investigated and compared to previous predictions from B3LYP/6-31G and B3LYP/lanl2dz. The B3LYP/cc-pVTZ method was an improvement over the B3LYP/6-31G and B3LYP/lanl2dz methods as it was able to predict the first reduction potential of the diazine ring (wave 1) for all of the 3-aryl-quinoxaline-2-carbonitrile 1,4-di-N-oxide derivatives accurately

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2

LI, JINSHAN. "AN AB INITIO STUDY OF INTERMOLECULAR INTERACTION OF HYDROGEN FLUORIDE TETRAMER." Journal of Theoretical and Computational Chemistry 05, no. 02 (2006): 187–96. http://dx.doi.org/10.1142/s0219633606002131.

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Possible HF tetramer geometries have been optimized employing the density functional B3LYP method and the aug-cc-pVQZ basis set. Deformation energy has been calculated at the B3LYP/aug-cc-pVQZ level. After the BSSE correction with the CP method, two-body intermolecular interaction energy, three-body nonadditive intermolecular interaction energy, and four-body nonadditive intermolecular interaction energy (Δ E c[4]) have been obtained at the levels of B3LYP/aug-cc–pVQZ, B3LYP/aug-cc-pVTZ//B3LYP/aug-cc-pVQZ, and MP2/aug-cc-pVTZ//B3LYP/aug-cc-pVQZ. Calculated results show that the three-body nona

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3

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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4

Ruizhou, Zhang, Fu Zhumu, Li Xiaohong, and Zhang Xianzhou. "Polarized continuum model study of bond dissociation energies of the O–NO2 bond — A density functional theory study and natural bond order analysis." Canadian Journal of Chemistry 90, no. 5 (2012): 433–40. http://dx.doi.org/10.1139/v2012-015.

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Density functional methods (B3LYP, B3PW91, B3P86, and MPWB95) with 6–31G** basis sets and complete basis methods are employed to investigate the bond dissociation energies (BDEs) of the O–NO2 bond for seven O-nitroalcohol compounds in acetonitrile solution. B3LYP/6–31+G**, (RO)B3LYP/6–311++G(2df,2p), and B3LYP/6–311G(d,p) methods are also used. By comparing the calculated results with the experimental values, B3LYP/6–31+G** is the most accurate method to compute the reliable BDEs for the studied compounds. The substituent effects on the O–NO2 BDEs are analyzed. It is found that electron-withdr

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5

Li, Xiaohong, Huixian Wang, Zhumu Fu, and Xianzhou Zhang. "Density functional theory for N–NO2 bond dissociation energies of N-nitroacylamide compounds in acetonitrile — Theoretical method assessment and prediction." Canadian Journal of Chemistry 90, no. 6 (2012): 526–33. http://dx.doi.org/10.1139/v2012-024.

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The performance of various density functional theories (B3LYP, B3PW91, B3P86, B1LYP, BMK, MPWB1K, PBE0, and MPWB95) was examined for calculating N–NO2 bond dissociation energies (BDEs) of 10 N-nitroacylamide compounds. The CBS-4M method was also used. By comparing the calculated results with the experimental values, it was observed that B1LYP/6–31G** and B3LYP/6–31+G** provided accurate BDEs. Especially, B3LYP/6–31+G** was recommended because of its smaller maximum absolute deviation. Further, substituent effects based on the B3LYP/6–31+G** method were analyzed. The result shows that an electr

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6

Jayyinunnisya, H., L. S. Solihat, K. Sugimori, K. Kawaguchi та H. Nagao. "Theoretical Study of Complex Aspirin and Hydroxypropyl-β-cyclodextrin in Solvent Phase". Journal of Physics: Conference Series 2207, № 1 (2022): 012022. http://dx.doi.org/10.1088/1742-6596/2207/1/012022.

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Abstract We estimate the configuration of complex ASA/HPCD in the gas phase by using PM3 and B3LYP methods. Some physical properties in the gas phase, such as complexation energy, deformation energy, dipole moment, etc., are calculated by using PM3 and B3LYP methods. We investigate the dependence of physical properties such as complexation energy, etc., on solvation by using PM3 and B3LYP methods with the PCM method. Complex ASA/HPCD becomes more stable than the dissociation state. The present results suggest that the effect of solvent can be increasing the energy complexation, LUMO energy, HO

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7

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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8

Li, Xiao-Hong, and Xian-Zhou Zhang. "The spectroscopic NMR analysis of 2-dicyanovinyl-5-phenylthiophene by the density functional method." Canadian Journal of Chemistry 91, no. 6 (2013): 375–81. http://dx.doi.org/10.1139/cjc-2012-0482.

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Quantum chemistry calculations have been performed by using the Gaussian03 program to compute the optimized geometry and harmonic vibrational frequency of 2-dicyanovinyl-5-phenylthiophene (C14H8N2S) in the ground state. Atomic charges at B3LYP/6-311++G(d,p) level are also calculated. Potential energy distributions (PEDs) using MOLVIB program are also used to interpret the theoretical vibrational spectra of the title compound. A detailed interpretation of the infrared spectra of the title compound is reported. The theoretical spectrograms for the IR spectra of the title compound have been const

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9

Manisha, Vijay Dangi, and Brahamdutt Arya. "Theoretical Studies on Reactivity Indices, Electronic, Optical and Thermodynamics Properties of Pentacene-Tetrapyrrole Derivatives using DFT Method." Asian Journal of Chemistry 36, no. 9 (2024): 1988–2000. http://dx.doi.org/10.14233/ajchem.2024.31686.

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A detailed theoretical analysis of the electronic properties, reactivity indices, optical and thermodynamic properties of pentacene-tetrapyrrole (PTP) molecules utilizing the DFT and TD-DFT methods at 6-311(d,p) basis set is conducted. The thermodynamic properties and molecule electrostatic potential were computed using the DFT/B3LYP/6-311(d,p) technique. The electronic properties, reactivity indices and optical properties were determined using the TD-DFT/6-311(d,p) at several functionals: B3LYP, CAM-B3LYP, B3PW91, PBEPBE and WB97XD. The change in electronic properties, reactivity indices, opt

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10

Larkin, Susan M., Thom Vreven, Michael J. Bearpark, and Keiji Morokuma. "The application of the ONIOM hybrid method to the cycloaddition reactions of bromo-substituted 2(H)-pyran-2-ones." Canadian Journal of Chemistry 87, no. 7 (2009): 872–79. http://dx.doi.org/10.1139/v09-027.

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We investigate the performance of Our own N-layered Integrated molecular Orbital and molecular Mechanics (ONIOM) hybrid computational method applied to Diels–Alder reactions of bromo-2(H)-pyran-2-ones, combining the B3LYP/6–31G(d) method with a variety of low-level methods. We show that ONIOM is able to reproduce full B3LYP calculations, including the prediction of the stereoselectivity, which requires accurate potentials. We focus on the various ways in which the performance and potential errors of ONIOM can be analyzed, and show that the best method combination depends on the property one is

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11

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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12

Zhou, Ge, Jing Wang, Wen-Di He, Ning-Bew Wong, Anmin Tian, and Wai-Kee Li. "Theoretical investigation of four conformations of HNIW by B3LYP method." Journal of Molecular Structure: THEOCHEM 589-590 (August 2002): 273–80. http://dx.doi.org/10.1016/s0166-1280(02)00282-8.

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13

Wu, Jianming, and Xin Xu. "Improving the B3LYP bond energies by using the X1 method." Journal of Chemical Physics 129, no. 16 (2008): 164103. http://dx.doi.org/10.1063/1.2998231.

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14

Ricardo Gobato, Lauro Figueroa Valverde, Ibtihal kadhim Kareem Dosh, et al. "Infrared spectrum analysis for 17-iodo-androst-16-ene-derived steroid with good potential to treat breast cancer." Journal of Kufa for Chemical Sciences 3, no. 1 (2023): 380–94. http://dx.doi.org/10.36329/jkcm/2023/v3.i1.13679.

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This study applies Density Functional Theory (DFT), using the B3LYP functional, and via ab initio Restrict Hartree-Fock (RHF) methods, to study the infrared spectrum of steroid 17-Iodo-androst-16-ene. The spectrum was obtained via computational methods ab initio RHF and DFT. Optimization of molecular structure via UFF (Universal Force Field), followed by PM3 (Parametric Method 3), with geometric optimization, obtaining the spectrum of other basis sets of steroid 17-Iodo-androst-16-ene. The study this steroid was chosen because it can could act as aromatase enzyme inhibitors and this phenomenon

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15

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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16

Tamilvanan, Sundaramoorthy. "Density Functional Theory and Antimicrobial Studies on tris(N-Furfuryl-N-benzyldithiocarbamato-S,S′)antimony(III)." Asian Journal of Chemistry 34, no. 7 (2022): 1644–52. http://dx.doi.org/10.14233/ajchem.2022.23613.

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In present work, the complex, tris(N-furfuryl-N-benzyldithiocarbamato-S,S′)antimony(III) has been synthesized and characterized by elemental analysis, IR, 1H NMR, 13C NMR and biological studies. In the theoretical calculations, the DFT method with the B3LYP hybrid functional using the LAN2DZ basis set has been selected as a computational technique. The molecular structure and spectral are explained by Gaussian computational analysis theory (B3LYP) are found to be in correlation with the experimental data observed from the various spectrophotometric methods. 1H NMR and 13C NMR were performed by

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17

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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18

Abdallah, Hassan H. "Revisiting the tellurium clusters (Ten; n = 2–8) using ab initio methods." Canadian Journal of Physics 98, no. 1 (2020): 57–64. http://dx.doi.org/10.1139/cjp-2019-0015.

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The optimized geometries and vibrational frequencies of Te clusters n = 2–8 are calculated using ab initio molecular orbital theory at B3LYP, MP2, BLYP, and BH–HLYP levels of approximation. We found that Te8 (D4d) cluster has the highest stability followed by Te7 and Te6 (D3d). The computed vibrational frequencies have small systematic deviations with IR spectra for crystalline Te5, Te6 (C2v). The stability of positively and negatively charged Te clusters is determined by the B3LYP method. This is because the B3LYP method demonstrated the best stability in every cluster geometry. In general, t

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19

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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20

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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21

LI, XIAO-HONG, RUI-ZHOU ZHANG, XIN-LU CHENG, and XIANG-DONG YANG. "THEORETICAL CALCULATION OF BOND DISSOCIATION ENERGIES AND HEATS OF FORMATION FOR ALKYL NITRATE AND NITRITE COMPOUNDS WITH DENSITY FUNCTIONAL THEORY AND COMPLETE BASIS SET METHOD." Journal of Theoretical and Computational Chemistry 06, no. 03 (2007): 449–58. http://dx.doi.org/10.1142/s021963360700312x.

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The N – O bond dissociation energies (BDEs) and the heats of formation (HOFs) of alkyl nitrate and nitrite compounds in gas phase at 298.15 K were theoretically calculated. Density functional theory (B3LYP and PBE1PBE) with 6-311+g** and 6-311g** basis sets was employed. It is found that PBE1PBE functional has an average increased BDE of 4.03 kcal/mol from B3LYP functional. What is more, we find the reverse trend in ab initio approach, which is slightly smaller than PBE1PBE. The B3LYP functional is found to be sufficiently reliable to compute the BDEs of alkyl nitrate compounds without the pre

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22

Abraham, Raymond J., and M. Ashley Cooper. "A convenient and accurate method for predicting13C chemical shifts in organic molecules." New Journal of Chemistry 42, no. 7 (2018): 5024–36. http://dx.doi.org/10.1039/c8nj00312b.

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23

YAN, GUI-KAI, JUN-JIE LI, BING-RUI LI, JIA HU, and WEN-PING GUO. "B3LYP-SVM METHOD FOR THE ESTIMATION OF MOLECULAR ENTHALPIES OF FORMATION." Journal of Theoretical and Computational Chemistry 06, no. 03 (2007): 495–509. http://dx.doi.org/10.1142/s0219633607003118.

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Support vector machine (SVM) is used to predict the enthalpies of formation at 298 K [Formula: see text] for 261 molecules based on B3LYP/6-311g (3df,2p) results. With data randomly separated into two parts: 195 for training set and 66 for test set, the resulting mean absolute deviation (MAD) and maximum deviation (MD) for training set are 1.51 kcal/mol and 9.23 kcal/mol (correlation coefficient R = 0.9995), and for test set they become to 1.78 kcal/mol and 7.31 kcal/mol (R = 0.9990). The result is improved according to G2 method.

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24

Torres, Edmanuel, and Gino A. DiLabio. "A (Nearly) Universally Applicable Method for Modeling Noncovalent Interactions Using B3LYP." Journal of Physical Chemistry Letters 3, no. 13 (2012): 1738–44. http://dx.doi.org/10.1021/jz300554y.

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25

SANGEETHA, R. K., and S. AYYAPPAN. "THEORETICAL INVESTIGATION OF MOLECULAR STRUCTURE, HOMOLUMO, HYPERPOLARIZABILITY, NBO ANALYSIS AND DENSITY OF STATES CALCULATION OF BUTENAFINE." Digest Journal of Nanomaterials and Biostructures 15, no. 1 (2020): 123–31. http://dx.doi.org/10.15251/djnb.2020.151.123.

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Molecular geometry vibrational wave number of butenafine was investigated using HartreeFock and DFT method with HF and B3LYP/6-31+G(d,p) basis set. The potential energy distribution of the vibrational wave number is found to be in good agreement with experimental values. A detailed NBO analysis of butenafine was done with B3LYP method. U-V visible absorption spectra of the titled molecule is calculated by PCM model using water as solvent. The U-V visible spectra of the titled molecule dissolved in water were recorded in the range of 200-900 nm. The calculated values of U-V spectra are the most

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26

Ridha, Salah M. A., Zahraa Talib Ghaleb, and Abdulhadi Mirdan Ghaleb. "The Computational Investigation of IR and UV-Vis Spectra of 2-isopropyl-5-methyl-1,4-benzoquinone Using DFT and HF Methods." East European Journal of Physics, no. 1 (March 2, 2023): 197–204. http://dx.doi.org/10.26565/2312-4334-2023-1-26.

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A theoretical study on the thymoquinone compound has been performed through two theoretical methods, DFT/B3LYP and HF with 6-31G, 6-31G(d, p) and 6-31++G(d, p) basis sets using Gaussian 09 program. Some theoretical properties, like vibrational and electronic properties especially UV-Vis and FT-IR spectra, of the title compound were analyzed and then compared with available experimental data. The calculated harmonic vibrational frequencies have been scaled with standard scaling factors 0.9 and 0.965 for HF and DFT/B3LYP, respectively and then compared with available experimental FT-IR spectrum.

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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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Khristenko, Inna, and Volodymyr Ivanov. "Nile Red solvatochromy. TD-DFT calculations and experimental data." Kharkov University Bulletin Chemical Series, no. 39 (October 5, 2022): 30–37. http://dx.doi.org/10.26565/2220-637x-2022-39-03.

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The problem of theoretical (quantum chemical) description of electronic absorption spectra and, in particular, solvatochromism, for a well-known Nile Red dye has been investigated. In particular, we consider the use of the time-dependent density functional theory TD-DFT. A number of popular functionals have been investigated, including B3LYP, CAM-B3LYP, M06-L, M06-2X, PBE, BMK, and wB97XD. The standard AO basis set with polarization and diffusion functions 6-31+G(d,p) was used. To describe the effects of the media, three common models based on the polarization-continuum approach were considere

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Gül, Kotan, and Yüksek Haydar. "Compared of Theoretical Properties of Novel 1-(Morpholine-4-yl-methyl)-3-(p-methoxybenzyl)-4-(4-isopropylbenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one According to Two Methods." Pharmaceutical and Chemical Journal 5, no. 6 (2018): 126–40. https://doi.org/10.5281/zenodo.13926152.

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In this study, 1-(morpholine-4-yl-methyl)-3-(<em>p</em>-methoxybenzyl)-4-(4-isopropylbenzylidenamino)-4,5-dihydro-1<em>H</em>-1,2,4-triazol-5-one molecule was optimized by using the B3LYP/HF 6-31G(d) and B3LYP/HF 6-311G(d) different two method. This optimized structure used to calculation of the various theoretical properties of the compounds. IR absorption frequencies of analyzed molecule were calculated by two methods. Then, they were compared with each other and experimental data, which are shown to be accurate. Infrared spectra were composed by using the data obtained from both methods. Th

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AYTEMIZ, Fevzi, Murat BEYTUR, and Haydar YUKSEK. "Experimentical and Gaussian Calculations of 3-Ethyl-4-(2-Benzenesulfonyloxy)-Benzylideneamino-4,5-Dihydro-1H-1,2,4-Triazol-5-One." Eurasia Proceedings of Science Technology Engineering and Mathematics 20 (December 21, 2022): 103–11. http://dx.doi.org/10.55549/epstem.1222658.

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3-Ethyl-4-(2-benzenesulfonyloxy)-benzylideneamino-4,5-dihydro-1H-1,2,4-triazol-5-one has been optimized using the DFT/B3LYP and B3PW91 methods with the 6-311G(d,p) basis set in the ground state. The vibrational (IR) frequencies, 1H and 13C NMR chemical shift values (in gas phase and in DMSO solvent), nonlinear optical properties (NLO), HOMO−LUMO analysis and molecular electrostatic potential surfaces of 3-Ethyl-4-(2-benzenesulfonyloxy)-benzylideneamino-4,5-dihydro-1H-1,2,4-triazol-5-one have been calculated using the DFT/B3LYP and DFT/B3PW91 methods with the 6-311G(d,p) basis set. IR absorptio

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BEYTUR, Murat, and Haydar YUKSEK. "Investigation of Theoretical and Experimentical Properties of 2-[3-(n-Propyl)-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl]-Phenoxyacetic Acide." Eurasia Proceedings of Science Technology Engineering and Mathematics 15 (December 31, 2021): 1–9. http://dx.doi.org/10.55549/epstem.1052141.

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In the present study, 2-[3-(n-propyl)-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl]-phenoxyacetic acide was optimized by using B3LYP/6-311+G(d,p) basis set. Firstly, IR data of the compound were calculated in gas phase by using of 6-311+G(d,p) basis set of B3LYP method and are multiplied with appropriate adjustment factors. Theoretical infrared spectrums are formed from the data obtained according to B3LYP method. In the identification of calculated IR data was used the veda4f program. Then, 1H-NMR and 13C-NMR spectral data values were calculated according to the method of GIAO using the program pa

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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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33

Zhang, Dongju, Xuebing Fu, Ruoxi Wang, and Chengbu Liu. "Theoretical study of the reaction of titanium ion with ethane Structure, mechanism, and potential energy surface." Canadian Journal of Chemistry 83, no. 5 (2005): 485–92. http://dx.doi.org/10.1139/v05-076.

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Density functional theory in its B3LYP variant has been used to study the reaction of Ti+ (4F) with ethane in the gas phase. The potential energy surface corresponding to [Ti, C2, H6]+, has been examined in detail at the B3LYP/6-311++G(3df,3pd)//B3LYP/6-311+G(d,p) level of theory. The quality of this theoretical method has been calibrated against the available thermochemical data. Three activation branches, CH, CC, and synchronous CH and CC bond activations, were proposed along the reaction coordinates, and two new mechanisms, the sequential 1,1-H2 elimination and the concerted elimination

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34

Pooladian, Faranak, Philip W. Crawford, Jonathan M. Kessler, Garrett R. Casey, and Christina M. Ragain. "Reduction Potential Predictions for Thirty-Seven 1,4-di-N-Oxide Quinoxaline-2-Carboxamide Derivatives with Anti-Tuberculosis Activity." Compounds 3, no. 1 (2023): 83–95. http://dx.doi.org/10.3390/compounds3010007.

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The ability for density functional theory with the B3LYP functional with the lanl2dz basis set to predict the 1st (Wave 1) and 2nd (Wave 2) reductions of the diazine ring in a series of thirty-seven (37) 1,4-di-N-oxide quinoxaline-2-carboxamide derivatives in dimethylformamide was examined. The B3LYP/lanl2dz method had a strong correlation and low correlation to the experimental potentials for Wave 1 and Wave 2, respectively. There are nine identifiable analogs based on similarities of structure. The predicted reduction potentials for the derivatives of each analog generally fit the modified H

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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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36

Gao, Ying, Fu Chun Zhang, and Wei Hu Zhang. "The Electronic and Structural Properties of 3C-SiC: A First-Principles Study." Advanced Materials Research 971-973 (June 2014): 208–12. http://dx.doi.org/10.4028/www.scientific.net/amr.971-973.208.

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We investigate geometric structure, electronic structure and ground properties of 3C-SiC as obtained form first-principles calculations based on density functional theory with the LDA, GGA, B3LYP and HSE06 method. After comparative analysis of the total energy, band structure, density of states and the bulk modulus, we found that 3C-SiC was an indirect band gap semiconductor, the top of valence band was located at Γ point, and the bottom of conduction band was located at X point. The indirect band gap of 3C-SiC calculated by LDA, GGA, B3LYP and HSE06 was 1.34 eV, 1.44 eV, 2.88 eV and 2.26 eV,

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37

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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38

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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Yergaliyeva, E. M., L. A. Kayukova, A. V. Vologzhanina, G. P. Baitursynova, and V. V. Vazhev. "DFT STUDIES OF STRUCTURAL PARAMETERS, VIBRATIONAL FREQUENCIES AND NMR SPECTRA OF 3-(1H-BENZO[D]IMIDAZOL-1-YL)-N'-(TOSYLOXY)PROPANIMIDAMIDE." Chemical Journal of Kazakhstan, no. 4 (December 15, 2021): 15–25. http://dx.doi.org/10.51580/2021-1/2710-1185.46.

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Amidoxime derivatives have practically valuable biological properties. We have previously obtained new spiropyrazolinium compounds by arylsulfo-chlorination of β-aminopropioamidoximes, but in case of β-(benzimidazol-1-yl)pro-pioamidoxime we have obtained O-substitution product – 3-(1H-benzo[d]imidazol-1-yl)-N'-(tosyloxy)pro-panimidamide. The aim of the work is predicting of structural parameters (bond lengths, bond angles), vibrational frequencies and NMR spectra of 3-(1H-benzo-[d]imidazol-1-yl)-N'-(tosyloxy)propanimidamide. The calculations were performed using Gaussian 09 package. Structural

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BEYTUR, Murat, and Haydar YUKSEK. "The Investigation of Spectroscopic and Electronic Properties of 3-Ethyl-4-(4-cinnamoyloxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one Compound Using Density Functional Theory and Hartree-Fock Basis Sets." Eurasia Proceedings of Science Technology Engineering and Mathematics 15 (December 31, 2021): 79–87. http://dx.doi.org/10.55549/epstem.1055607.

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In this study, we reported a combined experimental and theoretical study on 3-n-propyl-4-(3-cinnamoyloxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one compound. The title compound was prepared and characterized by Uv-Vis, FT-IR spectra, 1H and 13C NMR. UV-visible absorption spectra and the stimulation contributions in UV-visible transitions were obtained with TD-DFT/B3LYP and TD-FF methods and 6-311G(d) polarizer set based on optimized structure. Calculated absorption wavelengths (λ), oscillator power (f) and excitation energies were compared with experimental values. The calculated IR da

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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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42

Lu, Lilin, Hui Hu, Hua Hou, and Baoshan Wang. "An improved B3LYP method in the calculation of organic thermochemistry and reactivity." Computational and Theoretical Chemistry 1015 (July 2013): 64–71. http://dx.doi.org/10.1016/j.comptc.2013.04.009.

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Toman, Petr, Stanislav Nešpůrek, Jae Won Jang, and Cheol Eui Lee. "Oligo[methyl(phenyl)silane] ion-radical conformations calculated by the B3LYP method." International Journal of Quantum Chemistry 101, no. 6 (2005): 746–52. http://dx.doi.org/10.1002/qua.20332.

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UGURLU, Guventurk. "Density Functional Theory Studies of Structural Nonlinear Optic and Electronic Properties of Chalcone (E)-3-(Furan-2-Yl)-1-Phenylprop-2-en-1-one Molecule." Eurasia Proceedings of Science Technology Engineering and Mathematics 15 (December 31, 2021): 63–68. http://dx.doi.org/10.55549/epstem.1055601.

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In this study, the geometry optimization of Chalcone (E)-3-(Furan-2-yl)-1-Phenylprop-2-en-1-one molecule was performed at Density Functional Theory (DFT) with Becke-3-Lee-Yang-Parr (B3LYP) the hybrid functional using the 6-311++G(d,p) basis set in the gas phase. The highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy, the polarizability (α), and hyperpolarizability (β) values of title molecule were calculated DFT/B3LYP/6-311++G(d,p) method in the ground sate. The 1H and 13C NMR spectroscopy values of the molecule were calculated at DFT/B3LYP

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Hieu, Nguyen Huu, Nguyen Ngoc Ha, and Nguyen Thi Thu Ha. "ENHANCING COMBUSTION HEAT CALCULATIONS OF PHOSPHORUS-CONTAINING FLAME RETARDANTS: COMBINING GFN2-XTB EFFICIENCY WITH DFT/B3LYP ACCURACY THROUGH ADJUSTMENT FACTORS." ChemChemTech 68, no. 7 (2025): 65–73. https://doi.org/10.6060/ivkkt.20256807.7184.

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The heat of combustion for phosphorus-containing compounds was investigated using two widely employed computational methods: the self-consistent tight-binding quantum chemical method (GFN2-xTB) and density functional theory (DFT) at the B3LYP/6-311G(d,p) level. Both methods were applied to optimize the molecular structures and calculate the vibrational frequencies of a series of standard samples, including alkanes, aldehydes, alcohols, and arenes, to benchmark their performance. The results indicated that DFT/B3LYP, as expected, provided more accurate predictions of the combustion heat compare

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46

Akbari, Alireza, Hoda Ghatezadeh, Babak Golzadeh, and Sattar Arshadi. "Donor Acceptor Bond in [NPCl2]3—MCl3Adducts, a DFT Study and Comparison of Results with Experimental X-Ray Data." E-Journal of Chemistry 9, no. 4 (2012): 2097–107. http://dx.doi.org/10.1155/2012/516040.

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Molecular structures of [PCl2N]3-MCl3adducts, M=B, Al, Ga, In, Tl, have been studied employing HF, B3LYP*, B3LYP , PW91, BLYP, OLYP, BP and LDA methods using DZP basis set (as defined in Amsterdam Density Functional, ADF, package). Some aspects of adduct formation like considering the difference between Front and Back dihedral angles and also ring puckering showed that the [PCl2N]3-AlCl3is the most stable adduct comparing the others. Based on the comparison between the X-ray and theoretical geometrical parameters of [NPCl2]3(AlCl3) and [NPCl2]3(GaCl3), the LDA method and BP, PW91 and OLYP func

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Fatema, Kaniz. "Detection of Tetrachlorobutadiene Isomers Using Density Functional Theory Methods." Journal of Modeling and Simulation of Materials 7, no. 1 (2025): 1–17. https://doi.org/10.21467/jmsm.7.1.1-17.

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The study aims to build upon previous research by incorporating Density Functional Theory (DFT), specifically using the B3LYP functional, to improve the computational methodology for analyzing chlorobutadiene (TCBD) compounds. DFT is chosen for its ability to account for electron correlation effects beyond the mean-field approximation, a limitation found in earlier approaches such as the Hartree-Fock (HF) method. By incorporating electron correlation, DFT provides a more accurate description of molecular properties, making it highly suitable for analyzing complex molecular structures like thos

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Kushwaha, A., Smriti Dwivedi, and R. L. Prasad. "Vibrational studies of 2,3,5,6-tetrachloro-1,4-benzoquinone and its reactivity: An ab-initio computational method." Research Journal of Chemistry and Environment 27, no. 4 (2023): 89–100. http://dx.doi.org/10.25303/2704rjce0890100.

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The IR spectrum of 2,3,5,6-Tetrachloro-1,4-benzoquinone (p-chloranil) has been recorded in the solid phase in the range 4000 – 400 cm-1. ab initio calculations have been performed using Gaussian 03 program to compute optimized geometry, harmonic vibrational frequencies along with intensities in IR and Raman spectra and atomic charges at RHF/6–31+G*, B3LYP/6-31+G*, B3LYP/6-31++G** and B3LYP/6-311++G** levels for p-chloranil and parent molecule p-benzoquinone. The optimized molecular structures are found to be planar and possess D2h point group symmetry for both the molecules. The C=C bond lengt

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Ivanov, Volodymyr, Pavlo Trostianko, Sergiy Kovalenko, et al. "Quantum-chemical calculations of electronic spectra absorption: ab initio or semiempirical methods?" Kharkov University Bulletin Chemical Series, no. 36 (March 29, 2021): 33–43. http://dx.doi.org/10.26565/2220-637x-2021-36-06.

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In order to develop approaches to predict the spectral properties of organic dyes for solar cells the test calculations of typical π-conjugated systems with various structural fragments, have been performed. Among the structural elements there are benzene, oxazole, oxsadiazole, thiophene and coumarin fragments. Nitro, methoxy, dimethylamino and diethylamino groups are substituents. According to the obtained experimental data, the diethylamino group at position 7 of the coumarin moiety gave the highest bato- and hyperchromic shifts of spectra. Experimental absorption spectra were measured in va

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Ramlath, K. T. "THEORETICAL AND EXPERIMENTAL FT-IR , OPTIMISED MOLECULAR GEOMETRY, HOMO–LUMO,MULLIKEN CHARGES AND NBO ANALYSIS OF SOME SUBSTITUTED TRIAZOLES." International Journal of Advances in Engineering & Scientific Research 1, no. 2 (2014): 56–79. https://doi.org/10.5281/zenodo.10720144.

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<strong>ABSTRACT</strong>                        <em> Quantum chemical calculations have been widely used to monitor reaction mechanisms, to study inhibition of the corrosion of metals. DFT is considered as a very useful technique to probe as well as to analyze the experimental data. </em> <em>This study proposes a joint experimental and theoretical investigation of FTIR and vibrational characteristics of Triazoles (4-amino- 4H-1, 2, 4-triazole-3, 5-dimethanol(ATD ) and 3-amino-5-methy

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