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Journal articles on the topic 'Theoretical study (DFT/B3LYP)'

Author: Grafiati

Published: 5 June 2025

Last updated: 1 August 2025

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1

Shahangi, Fereshte, Alireza Najafi Chermahini, Hossein Farrokhpour, and Abbas Teimouri. "Selective complexation of alkaline earth metal ions with nanotubular cyclopeptides: DFT theoretical study." RSC Advances 5, no. 3 (2015): 2305–17. http://dx.doi.org/10.1039/c4ra08302d.

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The interaction of alkaline earth metal cations including Be<sup>2+</sup>, Mg<sup>2+</sup>, Ca<sup>2+</sup>, Sr<sup>2+</sup> and Ba<sup>2+</sup> with cyclic peptides containing 3 or 4 (S) alanine molecules (CyAla3 and CyAla4) was investigated by density functional theory (DFT-CAM-B3LYP and DFT-B3LYP).

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2

Ayat Ahmed shukran, Lekaa Hussein Khdaim, and Kawther Kareem Raheem. "Theoretical study of folic acid and derivatives conjugated with Thymine through Density functional theory." Journal of Kufa for Chemical Sciences 3, no. 3 (2024): 57–67. https://doi.org/10.36329/jkcm/2024/v3.i3.15575.

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The Geometry optimized has been investigated at ground state, B3LYP, 6-311G basis sets with density functional theory (DFT). Theoretical characteristics, like as shape and the HOMO-LUMO gap determined by DFT simulations, help the discovery of donating sites. Global reactivity characteristics of folic acid at the B3LYP/6-311G level have been computed in this work. The global reactivity descriptors include global softness (S), global hardness (η), global affinity (A), ionization potential (I), electro negativity (χ), chemical potential (μ), global electrophilicity index (ω), and global hardness

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3

Rossi Fernández, Ana C., Nicolás F. Domancich, Ricardo M. Ferullo, and Norberto J. Castellani. "Aluminum adsorption on graphene: Theoretical study of dispersion effects." Journal of Theoretical and Computational Chemistry 18, no. 04 (2019): 1950019. http://dx.doi.org/10.1142/s0219633619500196.

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The interaction between a single atom and graphene is an example in which the density functional theory (DFT) presents serious difficulties in giving an appropriate description of the adsorbate–substrate interaction, giving also different predictions according to the chosen approximation. The present calculations sustain that the inclusion of dispersion interactions in the framework of DFT for the Al/graphene system lead to potential energy curves of different nature according to the theoretical approach employed. The adsorption of an Al atom on the graphene surface was studied using both clus

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4

ZHA, DONG, LAI-CAI LI, YAN ZHENG, XIN WANG, AN-MIN TIAN, and NING-BEW WONG. "THEORETICAL STUDY OF THE HYDROLYSIS MECHANISM OF METABOLIC PRODUCT FROM TIRAPAZAMINE'S UNDERGOING ENZYMATIC CATALYSIS." Journal of Theoretical and Computational Chemistry 05, no. 02 (2006): 235–42. http://dx.doi.org/10.1142/s0219633606002143.

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Two different hydrolysis mechanisms of metabolic product from tirapazamine's enzymatic catalysis have been studied by density functional theory (DFT) at the B3LYP/6-31G(d) and B3LYP/6-311+G(d) levels. The results indicate that the activation barrier of rate-controling step of Brown's model is smaller than that of Denny's model.

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5

Alvarez, Maria, Edgardo Saavedra, Mónica Olivella, Fernando Suvire, Miguel Zamora, and Ricardo Enriz. "Theoretical study of the conformational energy hypersurface of cyclotrisarcosyl." Open Chemistry 10, no. 1 (2012): 248–55. http://dx.doi.org/10.2478/s11532-011-0136-1.

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AbstractThe multidimensional Conformational Potential Energy Hypersurface (PEHS) of cyclotrisarcosyl was comprehensively investigated at the DFT (B3LYP/6-31G(d), B3LYP/6-31G(d,p) and B3LYP/6-311++G(d,p)), levels of theory. The equilibrium structures, their relative stability, and the Transition State (TS) structures involved in the conformational interconversion pathways were analyzed. Aug-cc-pVTZ//B3LYP/6-311++G(d,p) and MP2/6-31G(d)//B3LYP/6-311++G(d,p) single point calculations predict a symmetric cis-cis-cis crown conformation as the energetically preferred form for this compound, which is

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6

KE, HONG-WEI, LI RAO, XIN XU, and YI-JING YAN. "THEORETICAL STUDY OF GLYCINE CONFORMERS." Journal of Theoretical and Computational Chemistry 07, no. 04 (2008): 889–909. http://dx.doi.org/10.1142/s0219633608004192.

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Glycine conformers were investigated with three density functional theory (DFT) methods (B3LYP, PBE1PBE, X3LYP), and the second order Møller–Plesset perturbation theory (MP2) combined with basis sets of 6-31+G*, aug-cc-pVDZ, and aug-cc-pVTZ. Solvation effects were considered by using polarizable continuum model. Results from B3LYP and X3LYP were in generally good agreement with those of MP2, while PBE1PBE was shown to be inferior for the description of conformational potential energy surfaces. Conformers Ip, IIp, IIn, IIIp, IIIn, and IVn were all found to be low-lying states within 2.0 kcal/mo

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7

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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8

Guo, Ying, Huaxin Zhu, Guofeng Yang, et al. "Acceptors/linkers effects on dye sensitized solar cell: Theoretical investigations of structure-property relationship for design of efficient dye sensitizers." Journal of Theoretical and Computational Chemistry 13, no. 07 (2014): 1450062. http://dx.doi.org/10.1142/s021963361450062x.

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A series of carbazole-based organic dyes such as CzFCA, CzTCA, CzSeCA, CzFRA, CzTRA and CzSeRA with introduction of various linkers (furan, thiophene and selenophen) and acceptor (cyanoacrylic acid and rhodanine-3-acetic acid) groups, were designed and theoretically investigated by density functional theory (DFT) and time dependent DFT (TD-DFT). The ground state structures and absorption spectra (both in vacuum and solvated form) were optimized by using DFT-B3LYP/6-31G(d,p), TD-B3LYP/6-311G(d,p) and PCM-TD-B3LYP/6-311G(d,p) levels of theory. Substitution of linker groups from furan to selenoph

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9

Pei, Hui Yi, Ai Fang Gao, and Zhen Ya Zhu. "The DFT Quantum Chemistry Study of Hexafluorobenzene." Advanced Materials Research 610-613 (December 2012): 106–10. http://dx.doi.org/10.4028/www.scientific.net/amr.610-613.106.

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The molecular structures, electron affinities, and dissociation energies of the C6F6molecule have been determined using seven hybrid and pure density functional theory (DFT) methods and the DZP++ basis set. Three different types of the neutral-anion energy separations reported in this work are the adiabatic electron affinity (EAad), the vertical electron affinity (EAvert), and the vertical detachment energy (VDE). The most reliable adiabatic electron affinities, obtained at the B3PW91 and B3LYP levels, are 0.59 and 0.69 eV, respectively. The first dissociation energies De(C6F5-F) for the neutr

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10

Șen, İbrahim, Cem Burak Yildiz, and Akın Azizoğlu. "Nontemplate synthesis, characterization and theoretical study of tetraazamacrocycles." Analele Universitatii "Ovidius" Constanta - Seria Chimie 23, no. 1 (2012): 121–27. http://dx.doi.org/10.2478/v10310-012-0020-7.

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Abstract The syntheses of new tetraaza macrocyclic compounds of variable ring sizes by non-template methods and their characterization with the help of elemental analysis and spectroscopic techniques (FT-IR, 1H-NMR, and 13C-NMR) have been reported in detail. The vibrational frequencies determined experimentally are compared with those obtained theoretically from density functional theory (DFT) and Hartree-Fock (HF) calculations. The comparisons between the experimental and theoretical results indicate that B3LYP level with both the 3-21G(d) and 6-31G+(d,p) basis sets is able to provide satisfa

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11

Ormachea, Carla M., Cristián A. Ferretti, Pablo Noriega, Leandro Gutierrez, Pedro M. E. Mancini, and María N. Kneeteman. "Theoretical Study of a New Diarylic Ligand for M2+ Cations Detection." Proceedings 9, no. 1 (2018): 45. http://dx.doi.org/10.3390/ecsoc-22-05671.

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A novel byphenyl hydrazone ligand developed as a chemosensor for the detection of Cu2+ was studied using a theoretical analysis based on the density functional theory (DFT) and time-dependent DFT (TD-DFT). The geometries of the ligand (L) and the Cu2+-ligand complex were optimized at the CAM-B3LYP/631+G(d,p) level of theory in dimethyl sulfoxide, using the conductor-like polarizable continuum model. The adsorption spectra of these molecular systems were analyzed and compared with the experimental data. Theoretical study of the structural, electronics and optical properties allowed us to unders

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12

Soylu, Mustafa Serkan. "Synthesis, spectroscopic, crystal structure and DFT investigation of the Cu(II) complex with mixed 2,2’-dimethylmalonate/2,2'-bipyridine ligands." Balıkesir Üniversitesi Fen Bilimleri Enstitüsü Dergisi 27, no. 1 (2025): 297–314. https://doi.org/10.25092/baunfbed.1538657.

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In this study; a mixed ligand Cu(II) complex, [Cu(Me2mal)(bpy)(H2O)]∙H2O (Me2mal-2= Dimethylmalonate dianion, bpy=2,2'-bipyridine) was synthesized and characterized experimentally and theoretically by IR, UV and single crystal X-ray diffraction. The complex crystallizes in the orthorhombic system with space group Pnnm. In the complex, the Cu center is coordinated by a Me2mal-2 dianion and a bpy molecule, and the N2O2 exhibits square-planar geometry. The axial position was occupied by the water molecule. The crystal packing of the complex is stabilized by O-H…O hydrogen bonds and  interactio

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13

Wang, Xuejun, Meishan Wang, Chuanlu Yang, Jing Li, and Dianmin Tong. "Theoretical study of spectroscopic constants and anharmonic force field of formaldehyde." Journal of Theoretical and Computational Chemistry 13, no. 06 (2014): 1450049. http://dx.doi.org/10.1142/s0219633614500497.

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The equilibrium geometries of formaldehyde are optimized with B3LYP, B3PW91 and MP2 methods employing three basis sets 6-311++G(2d,2p), aug-cc-pVTZ and cc-pVTZ, respectively, which agree well with the corresponding experimental and previous theoretical data. The best optimized geometries are obtained at the theoretical level B3LYP/6-311++G(2d,2p) basis set. Basing on the calculated equilibrium geometries, the spectroscopic constants and anharmonic force field of H 2 CO are investigated. The results show that DFT method is superior to MP2 method at the calculation of spectroscopic constants and

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14

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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15

Turan, Haydar Taylan, Oğuzhan Kucur, Birce Kahraman, Seyhan Salman, and Viktorya Aviyente. "Design of donor–acceptor copolymers for organic photovoltaic materials: a computational study." Physical Chemistry Chemical Physics 20, no. 5 (2018): 3581–91. http://dx.doi.org/10.1039/c7cp08176f.

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80 different push–pull type organic chromophores which possess Donor–Acceptor (D–A) and Donor–Thiophene–Donor–Thiophene (D–T–A–T) structures have been systematically investigated by means of density functional theory (DFT) and time-dependent DFT (TD-DFT) at the B3LYP/6-311G* level.

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16

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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17

Rabaâ, Hassan, and Fatima Bkiri. "Theoretical study on six-fold coordinated silicon in silicophosphate compounds." Canadian Journal of Chemistry 84, no. 8 (2006): 1024–30. http://dx.doi.org/10.1139/v06-126.

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Extended Hückel tight-binding (EHTB) calculations were performed on silicophosphate compounds with six-coordinated silicon. Speculative structures related to silicon coordination in SiP2O7 are reported. To account for the particular structural distortion caused by the presence of SiO6 in the silicon pyrophosphate, it is important to examine how the stability and the band gap of the extended structure of SiP2O7 are affected. Different theoretical tools are used (EHTB, ab initio Hartree–Fock, and density functional theory DFT-B3LYP). To obtain detailed descriptions of the incorporation of hexaco

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18

Lu, Lilin, Min Qiang, Faliang Li, Haijun Zhang, and Shaowei Zhang. "Theoretical investigation on the antioxidative activity of anthocyanidins: A DFT/B3LYP study." Dyes and Pigments 103 (April 2014): 175–82. http://dx.doi.org/10.1016/j.dyepig.2013.12.015.

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19

Akman, Feride, and Nevin Çankaya. "A study of experimental and theoretical analysis of N-cyclohexylmethacrylamide monomer based on DFT and HF computations." Pigment & Resin Technology 45, no. 5 (2016): 301–7. http://dx.doi.org/10.1108/prt-04-2015-0039.

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Purpose This paper aims to synthesise and characterise N-cyclohexylmethacrylamide (NCMA) monomer which contains thermosensitive group. The characterisation of monomer was performed both theoretically and experimentally. Design/methodology/approach The monomer was prepared by reacting cyclohexylamine with methacryloyl chloride in the presence of triethylamine at room temperature. The synthesised monomer was characterised by using not only Density Functional Theory (DFT) and Hartree–Fock (HF) with the Gaussian 09 software but also fourier transform infrared (FT–IR), 1H and 13C nuclear magnetic r

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20

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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21

He, Piao, Jian-Guo Zhang, Kun Wang, et al. "A comparative theoretical study on energetic substituted 1,2,3- and 1,2,4-triazoles: the azido-cyclization mechanism and the effect of solvent." New Journal of Chemistry 39, no. 5 (2015): 3882–88. http://dx.doi.org/10.1039/c4nj01781a.

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22

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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23

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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24

Hou, Li-Jie, Bo-Wan Wu, Yan-Xia Han, Chao Kong, Dong-Ping Chen, and Li-Guo Gao. "Density functional theoretical study on the reaction mechanism of SiHF radical with HNCO." Journal of Theoretical and Computational Chemistry 13, no. 07 (2014): 1450054. http://dx.doi.org/10.1142/s0219633614500540.

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The reaction mechanism of SiHF radical with HNCO has been investigated by the B3LYP method of density functional theory (DFT), while the geometries and harmonic vibration frequencies of reactants, intermediates, transition states and products have been calculated at the B3LYP/6-311++G** level. To obtain more precise energy result, stationary point energies were calculated at the CCSD(T)/6-311++G**//B3LYP/6-311++G** level. In temperature range of 100 K to 1900 K, the statistical thermodynamics and Eyring transition state theory with Winger correction are used to study the thermodynamic and kine

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25

Pal, Snehanshu, and T. K. Kundu. "Theoretical Study of Hydrogen Bond Formation in Trimethylene Glycol-Water Complex." ISRN Physical Chemistry 2012 (November 28, 2012): 1–12. http://dx.doi.org/10.5402/2012/570394.

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A detailed quantum chemical calculation based study of hydrogen bond formation in trimethylene glycol- (TMG-) water complex has been performed by Hatree-Fock (HF) method, second-order Møller-Plesset perturbation theory (MP2), density functional theory (DFT), and density functional theory with dispersion function (DFT-D) using 6-31++G(d,p) basis set. B3LYP DFT-D, WB97XD, M06, and M06-2X functionals are used to capture highly dispersive hydrogen bond formation. Geometrical parameters, interaction energy, deviation of potential energy curve of hydrogen-bonded O–H from that of free O–H, natural bo

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26

Kujawski, Jacek, Beata Drabińska, Katarzyna Dettlaff, et al. "Structural and Spectroscopic Properties of Magnolol and Honokiol–Experimental and Theoretical Studies." International Journal of Molecular Sciences 26, no. 13 (2025): 6085. https://doi.org/10.3390/ijms26136085.

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This study presents an integrated experimental and theoretical investigation of two pharmacologically significant neolignans—magnolol and honokiol—with the aim of characterizing their structural and spectroscopic properties in detail. Experimental Fourier-transform infrared (FT-IR), ultraviolet–visible (UV-Vis), and nuclear magnetic resonance (1H NMR) spectra were recorded and analyzed. To support and interpret these findings, a series of density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations were conducted using several hybrid and long-range corrected functionals (B3LYP,

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27

Görgülü, Güvenç. "Experimental and theoretical study of a novel naphthoquinone Schiff base." Open Chemistry 16, no. 1 (2018): 1115–21. http://dx.doi.org/10.1515/chem-2018-0121.

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AbstractA novel Schiff base was synthesized and characterized by spectroscopic and theoretical methods. A potentially active agent 4-(2-hydroxy-5-methylphenylimino)naphthalen-1(4H)-one (PINQ) was designed and synthesized. The synthesis was carried out by a condensation reaction of 1-4-naphthoquinone and 2-amino-4-methyl phenol. The spectral and structural properties of the PINQ molecule were investigated by elemental analysis, 1H- and 13C-NMR, FT-IR and Uv-vis spectroscopies. The energetic, atomic, electronic, molecular, vibrational and magnetic data were theoretically obtained using density f

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Koblova, Elena, Alexander Yu Ustinov, and Oleg Shcheka. "Theoretical Study of Copper (II) Oxide Clusters and their Interaction with CO." Applied Mechanics and Materials 709 (December 2014): 358–63. http://dx.doi.org/10.4028/www.scientific.net/amm.709.358.

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Copper (II) oxide clusters (CuO)nwith n = 1 – 4, 6 have been calculated by DFT method with the exchange-correlation functional B3LYP. The structural, energy and electronic properties have been studied. Much attention was given to the interaction between CO and active centers of the clusters. The most probable orientation of CO on the metal oxide surface has been determined and the stability of clusters has been evaluated.

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Taleb Rasheed, Rashed, Hadeel Salah Mansoor, Aseel Salah Mansoor, and Emad A. Yousif. "Theoretical Study of Reactions with Electrophones Substitutions: by B3lyp-Dft Density Function Calculation." Engineering and Technology Journal 32, no. 5B (2014): 990–97. http://dx.doi.org/10.30684/etj.32.5b.15.

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Ferjani, Hela, Rim Bechaieb, Diego M. Gil, and Axel Klein. "The 1D Hybrid Material Allylimidazolium Iodoantimonate: A Combined Experimental and Theoretical Study." Inorganics 13, no. 7 (2025): 243. https://doi.org/10.3390/inorganics13070243.

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The one-dimensional (1D) Sb(III)-based organic–inorganic hybrid perovskite (AImd)21∞[SbI5] (AImd = 1-allylimidazolium) crystallizes in the orthorhombic, centrosymmetric space group Pnma. The structure consists of corner-sharing [SbI6] octahedra forming 1D chains separated by allylimidazolium cations. Void analysis through Mercury CSD software confirmed a densely packed lattice with a calculated void volume of 1.1%. Integrated quantum theory of atoms in molecules (QTAIM) and non-covalent interactions index (NCI) analyses showed that C–H···I interactions between the cations and the 1∞[SbI5]2− ne

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ULUFER BULUT, Songul, Murat BEYTUR, and Haydar YUKSEK. "Theoretical and Experimentical Properties of 3-Ethyl-4-(3-Acetoxy-4-Methoxy-Benzylidenamino)-4,5-Dihydro-1H-1,2,4-Triazol-5-One." Eurasia Proceedings of Science Technology Engineering and Mathematics 15 (December 31, 2021): 35–41. http://dx.doi.org/10.55549/epstem.1052152.

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In the theoretical study, the 3-ethyl-4-(3-acetoxy-4-methoxy-benzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one has been optimized using B3LYP/6-311G(d) basis set. 1H-NMR and 13C-NMR isotropic shift values were calculated by the method of GIAO using the program package Gaussian G09. Experimental and theoretical values were inserted into the graphic according to equitation of δ exp=a+b. δ calc. The standard error values were found via SigmaPlot program with regression coefficient of a and b constants. IR absorption frequencies of this compound were calculated with same method. Theoretically ca

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Carreira, M., António Estevao Candeias, A. Manhita, et al. "Theoretical Study on the Influence of Iron Mordant in the Optical Properties of Natural Dyes." Materials Science Forum 587-588 (June 2008): 608–12. http://dx.doi.org/10.4028/www.scientific.net/msf.587-588.608.

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Geometry optimization of free alizarin, purpurin and luteolin and coordinated Fe(II) complexes was performed at DFT/B3LYP level. TD-DFT spectra were also calculated for free and coordinated alizarin and luteolin. For the Fe(II) complexes several spin multiplicities have been calculated and quintuplet spin structures were found to be the most stable. In the luteolin-Fe(II) complex, the coordination of the chromophore with the iron leads to a decrease in the lower energy band. In the case of luteolin complex, a new band emerges due to interactions between the delocalized π electrons of the luteo

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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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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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35

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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36

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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ZHOU, FENGJIE, YAPING ZHANG, SHUO CAO, YONG DING, and SHASHA LIU. "THEORETICAL STUDY ON PHOTOINDUCED INTRAMOLECULAR CHARGE TRANSFER IN A NOVEL ORGANIC SENSITIZER C201." Journal of Theoretical and Computational Chemistry 10, no. 05 (2011): 641–49. http://dx.doi.org/10.1142/s0219633611006694.

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A new organic dye (C201) composed of triarylamine unit as electron donor and anchoring unit as electron acceptor, was theoretically investigated by quantum chemical methods. We optimized the geometry of C201 with density functional theory (DFT) at B3LYP/6-311G (d) level. Densities of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), as well as the energies are listed. The excited states of the dye molecules C201 were calculated by time dependent-DFT (TD-DFT) method. Two main visible bands at 572 nm and 407 nm were mainly attributed to the electronic tran

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Xiang, Tian Cheng, and Hong Yan Si. "A Theoretical Study of the OH + HN₂ Reaction." Applied Mechanics and Materials 321-324 (June 2013): 314–17. http://dx.doi.org/10.4028/www.scientific.net/amm.321-324.314.

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The singlet potential surface of the OH + HN2 reaction has been investigated at the B3LYP/6-311++G (3df, 3pd) level. The single-point energy calculations are performed at the high-level CCSD (T) / 6-311++G (3df, 3pd) for more accurate energy values. DFT calculations show that the most favorable association way starts with a barrierless addition of the OH to HN2 leading to HNN-OH (im6). The adduct im6 goes through an H shift from N atom to O atom, forming the product of H2O and N2.

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Josephine, X. Mary, R. Rajmuhamed, S. Krishnaveni та V. Sathyanarayanamoorthi. "Theoretical Study of D-π-A Structured Malvidin for DSSC Application". Asian Journal of Chemistry 35, № 2 (2023): 522–28. http://dx.doi.org/10.14233/ajchem.2023.27004.

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Six novel dye molecules were developed from D-π-A system and their suitability for dye sensitized solar cells (DSSCs) was evaluated using density functional theory (DFT). All the calculation were performed using B3LYP/6-311++ G (d,p) level basis set. The intermolecular charge transfer was examined using Frontier molecular orbitals. The absorption spectra, light harvesting efficiency (LHE) and the electron injection energy (∆Ginject) for all the designed dyes were calculated to compare their photovoltaic performance. All of these dyes developed in this study show great potential as a DSSC sensi

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Kozintsev, Maksim A., and Rostislav E. Trifonov. "THEORETICAL STUDY OF THERMODYNAMIC STABILITY OF SOME ISOMERIC TETRAZOLIUM IONS AND TETRAZOLE-CONTAINING CARBENES." Bulletin of the Saint Petersburg State Institute of Technology (Technical University) 71 (2024): 62–64. https://doi.org/10.36807/1998-9849-2024-71-97-62-64.

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The relative thermodynamic stability of C5H-unsubstituted isomeric 1,3- and 1,4-tetrazolium ions and tetrazole-containing carbenes formed by their deprotonation has been investigated by DFT/B3LYP method at 6-311G++(2p, 2d) basis set. It was shown that for 1-aryl-3(4)-alkyl tetrazolium ions, the 1,3-isomers are more thermodynamically preferable to the 1,4-isomers. In contrast, the 1,4-disubstituted carbenes are more preferred over the corresponding 1,3-disubstituted isomers

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Csécsi, Marcell Dániel, Virág Kondor, Edina Reizer, et al. "Theoretical and Experimental Study on Carbodiimide Formation." International Journal of Molecular Sciences 25, no. 14 (2024): 7991. http://dx.doi.org/10.3390/ijms25147991.

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Carbodiimides are important crosslinkers in organic synthesis and are used in the isocyanate industry as modifier additives. Therefore, the understanding of their formation is of high importance. In this work, we present a theoretical B3LYP/6-31G(d) and SMD solvent model and experimental investigation of the formation of diphenylcarbodiimide (CDI) from phenyl isocyanate using a phosphorus-based catalyst (MPPO) in ortho-dichlorobenzene (ODCB) solvent. Kinetic experiments were based on the volumetric quantitation of CO2 evolved, at different temperatures between 40 and 80 °C. Based on DFT calcul

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Semire, Banjo, and Olusegun Ayobami Odunola. "Theoretical Study on Structure and Electronic Properties of 4H-Cyclopenta[2,1-b,3;4-b’]dithiopene S-oxide and Its CCl₂ and CF₂ Bridged Derivatives." Indonesian Journal of Chemistry 15, no. 1 (2015): 93–100. http://dx.doi.org/10.22146/ijc.21229.

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Quantum chemical calculations using semi-empirical, ab initio, density functional theory (DFT) and Møller plesset (MP2) methods were performed on 4H-Cyclopenta[2,1-b,3;4-b’]dithiopene S-oxide derivatives (i.e. bridged dithiophene S-oxides, BTOs). The geometries, stabilities, electronic and thermodynamic properties of the compounds were studied. The thermodynamic parameters calculated at PM3 were in good agreement with those calculated at B3LYP/6-31G(d) level. The band gap energies calculated at B3LYP/6-31G(d) level for the BTOs were lower than the un-substituted trithiophene but higher than 4H

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Xiang, Tian Cheng, and Hong Yan Si. "A Theoretical Study of the O (³P) + HCONH₂ Reaction." Applied Mechanics and Materials 316-317 (April 2013): 933–36. http://dx.doi.org/10.4028/www.scientific.net/amm.316-317.933.

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The triplet potential surface of the O (3P) + HCONH2 reaction has been investigated at the CCSD (T)//B3LYP/6-311G (d,p) level. DFT calculations show that the reaction occurs dominantly via the H - abstraction rather than the O- addition mechanism on the triplet potential surface. The product of OH and CONH2 should be the major product, which obtained by a direct dissociation of the adduct im6 without an exit barrier.

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Varghese, Anju Linda, Ignatious Abraham, and M. George. "Structural Dependence of Non-Linear Optical Properties of Molecules Containing Naphthalene Linked to Nitrophenyl Group–A DFT Study." Asian Journal of Chemistry 31, no. 3 (2019): 505–9. http://dx.doi.org/10.14233/ajchem.2019.21557.

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Nonlinear optical (NLO) properties of N-[3-(naphthalene-1-yloxy)butyl]-4-nitroaniline and N-[3-(naphthalene-1-yloxy)butyl]-2,4-dinitroaniline have been calculated theoretically. Theoretical calculations were performed with four different hybrid density functional theories (DFT) i.e. BPV86, B3LYP, LSDA and M-06 with 6-31++G(d,p) basis set. The results showed that these molecular systems have large first static hyperpolarizabilities. Moreover, NLO response of these molecular systems decreased considerably when nitrophenyl is replaced by dinitrophenyl group.

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45

Jawaher, Rackesh, Indirajith R, Krishnan S, Bharanidharan Bharani, Robert R, and Jerome Das S. "Theoretical investigations of ZnO/CdO material – A DFT approach." International Journal of Advanced Chemistry 6, no. 1 (2018): 79. http://dx.doi.org/10.14419/ijac.v6i1.9312.

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The theoretical investigations of ZnO/CdO material were carried out by using ab initio calculations. The bond parameters such as bond lengths, bond angles and dihedral angles were calculated at DFT/B3LYP/LANL2DZ level of theory. The NLO property of the title molecule was calculated using a first order hyperpolarizability calculation. NBO study reveals that the hyperconjucative interactions between the material. Homo-Lumo analysis the charge transfer occurs within the molecule. MEP surface predicts the reactive sites of the present molecule. In addition of Mulliken atomic charges and thermodyna

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Jagdale, Bapu Sonu, Vishnu Ashok Adole, Thansing Bhavsing Pawar, and Bhatu Shivaji Desale. "Molecular Structure, Frontier Molecular Orbitals, MESP and UV–Visible Spectroscopy Studies of Ethyl 4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate: A Theoretical and Experimental Appraisal." Material Science Research India 17, SpecialIssue1 (2020): 13–26. http://dx.doi.org/10.13005/msri.17.special-issue1.04.

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n the current investigation, we wish to report a combined study on the theoretical and experimental investigation of structural, molecular, and spectral properties of ethyl 4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate (EDMT). The EDMT molecule is synthesized and characterized by UV-Visible, FT-IR, 1H NMR, 13C NMR, DEPT, and mass spectral techniques. The density functional theory (DFT) investigation was performed by using the B3LYP level of theory at 6-311++G (d,p) basis set. Frontier molecular orbital (FMO) analysis is likewise examined. An TD-DFT method wa

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TAFERGUENNIT, Manel, Noura KICHOU, and Zakia HANK. "Comparative Experimental and Theoretical Study on the Structure of Potassium 2,4-Hexadienoate: Structure-Activity Relationship." Eurasia Proceedings of Science Technology Engineering and Mathematics 23 (October 16, 2023): 69–84. http://dx.doi.org/10.55549/epstem.1361714.

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For the first time, a density functional theory (DFT) study was conducted on the structure of a well-known antibacterial agent namely potassium 2,4-Hexadienoate, in order to elucidate its vibrational, electronic and reactivity proprieties. Structure optimization was performed using three common hybrid functionals (DFT/ B3LYP-D3; DFT/ M05-2X and DFT/M06-2X) to identify the suitable functional. Geometric parameters, IR and UV-vis spectra were well reproduced when using DFT/M06-2X with 6-311(d)G+ basis set (R2 = 0.99913). The assimilation of IR frequencies has been achieved using potential energy

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48

Gokila, A., and S. Ayyappan. "Quantum chemical insight properties of glyphosine(N, N-Bis (phosphonomethyl) glycine) – a combined hf and density functional study." Digest Journal of Nanomaterials and Biostructures 16, no. 2 (2021): 535–54. http://dx.doi.org/10.15251/djnb.2021.162.535.

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The ab initio HF and Density Functional (DFT / B3LYP) method with a 6-31G(d, p) basis was used to declare a geometric structure and vibrational wave ranges of the glyphosine (GPS) (N, N-Bis (phosphonomethyl) glycine). HF and DFT calculations have optimized geometric hops. The B3LYP method, basis set on a 6-31 G (d, p), is the best level in theory for repeating constructive wave numbers.Density functional theory was used to explore the first hyperpolarizability (β) of the GPS. The results of the computations also indicate that the fragment GPS could be analyzed with Natural Bond Orbital (NBO).

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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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Azizoglu, Akin, Zuleyha Özer, and Turgut Kiliç. "An experimental and theoretical study on siderol isolated from Sideritis species." Collection of Czechoslovak Chemical Communications 76, no. 2 (2011): 95–114. http://dx.doi.org/10.1135/cccc2010119.

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The Fourier transform infrared (FTIR) spectrum of siderol, extracted from the aerial parts of Sideritis Gülendamii, has been measured in the range 4000–400 cm–1. Vibrational assignments and analyses of the fundamental modes of siderol were performed using the observed FTIR data recorded in the solid phase. The vibrational frequencies determined experimentally are compared with those obtained theoretically from density functional theory (DFT) and Hartee–Fock (HF) calculations. Optimized geometrical parameters of the title compound are in agreement with similar reported structures. The 1H and 13

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