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Relevant bibliographies by topics / Gaussian G09

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Journal articles

Academic literature on the topic 'Gaussian G09'

Author: Grafiati

Published: 7 June 2025

Last updated: 2 August 2025

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Journal articles on the topic "Gaussian G09"

1

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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2

Songül, BOY, KOTAN Gül, and YÜKSEK Haydar. "Gaussian Calculations of 1-(Morpholine-4-yl-methyl)-3-ethyl-4-(4-hydroxybenzyliden amino)-4,5-dihydro-1H-1,2,4-triazol-5-one Molecule." Chemistry Research Journal 3, no. 3 (2018): 186–95. https://doi.org/10.5281/zenodo.13909604.

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1-(Morpholine-4-yl-methyl)-3-ethyl-4-(4-hydroxybenzylidenamino)-4,5-dihydro-1<em>H</em>-1,2,4-triazol-5-one was optimized by using Density Functional Theory (DFT/B3LYP) and Hatree Fock (HF) methods. Then, from this the most stable structure of the molecule, dipole moments, the HOMO-LUMO energy, total energy of the molecule, bond lengths and mulliken charges were calculated with B3LYP/631G (d,p) and HF/631G (d,p) basis sets. <sup>1</sup>H-NMR and <sup>13</sup>C-NMR isotropic shift values were calculated by the method of GIAO using the program package Gaussian G09. Theoretical and experimental v

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3

KOTAN, Gul, and Haydar YUKSEK. "Quantum Chemical Calculations of 2-Methoxy-4-[(3-p-Methylbenzyl-4,5-Dihydro-1H-1,2,4-Trıazol-5-One-4-YL)Azomethine] Phenyl-2-Methylbenzoate Molecule." Eurasia Proceedings of Science Technology Engineering and Mathematics 15 (December 31, 2021): 10–20. http://dx.doi.org/10.55549/epstem.1052146.

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2-Methoxy-4-[(3-p-methylbenzyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl) azomethine] phenyl-2-methylbenzoate was optimized by using Density Functional Theory (DFT/B3LYP, B3PW91) methods (Frisch et al., 2009; Wolinski et. al., 1990). 1H-NMR and 13C-NMR isotropic shift values were calculated by the method of GIAO using the program package Gaussian G09 (Wolinski et al., 1990). Theoretical and experimental values were inserted into the grafic according to equatation of δ exp=a+b. δ calc. Experimental data obtained from the literature (Yüksek et al., 2018). The standard error values were found via S

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4

Saadallah, Aseel Ethar Saadallah, Hami̇t Alyar, and Saliha Alyar. "Investigation Of Spectroscopic And Electronic Properties Of Some Schiff Basesderived From 2-Hydroxy-3-Methoxy-5-Nitrobenzaldehyde By Dft Method." MOLECULAR SCIENCES AND APPLICATIONS 3 (October 6, 2023): 15–26. http://dx.doi.org/10.37394/232023.2023.3.3.

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In this study, the theoretical spectroscopic and some electronic properties of MMP and FMP compounds were investigated and the obtained theoretical results were compared with some experimental values. For this purpose, firstly, MMP and FMP compounds were optimized by DFT method using the B3LYP functional and the 6-311G++(d,p) basis set. With the help of the optimized structure obtained, the chemical shift values of H-NMR and 13C-NMR were calculated in the gas phase by the Gaussian G09 (Linux) and Gauss View 5.0 programs according to the GIAO method. According to the results obtained, it was se

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5

BEYTUR, Murat, and Haydar YUKSEK. "Density Functional Theory and Ab Initio Hartree-Fock Computational Study of 2-[1-Acetyl-3-Methyl-4,5-Dihydro-1H-1,2,4-Triazol-5-One-4-Yl]-Phenoxyacetic Acide." Eurasia Proceedings of Science Technology Engineering and Mathematics 20 (December 21, 2022): 30–42. http://dx.doi.org/10.55549/epstem.1220259.

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In the present theoretical study, the 2-[1-acetyl-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl]-phenoxyacetic acide was optimized by B3PW91 and HF methods 6-311+G (d.p) basis set using the Gaussian G09W program. The molecular structure, HOMO and LUMO energy analysis, electronic transitions, total static dipole moment, the mean polarizability, the anisotropy of the polarizability, the mean first-order hyperpolarizability, electronegativity, chemical hardness, molecular electrostatic potential maps (MEP) and Mulliken charges of 2-[1-acetyl-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl]-ph

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6

Silva, Leandro G., Abel F. G. Neto, José F. S. Costa, Tais S. S. Pereira, Mozaniel S. Oliveira, and A. M. J. C. Neto. "Theoretical Raman and Infrared Spectra for Amphetamine, Methamphetamine and 3,4-Methylenedioxymethamphetamine." Advanced Science, Engineering and Medicine 12, no. 6 (2020): 703–10. http://dx.doi.org/10.1166/asem.2020.2622.

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Molecules used in the synthesis of illicit drugs, such as amphetamine, methamphetamine and 3,4-methylenedioxymethamphetamine which were studied in order to provide parameters to do their identification. Thus, Raman and Infrared spectra were calculated taking into account the polarizable continuum model and considering different solvents (water, toluene, acetone, chloroform and ethanol) at 298.15 K and 1 atm. The assignment of the normal modes of vibrations of these molecules was made. All calculations were carried out by quantum methods based on DFT with B3LYP hybrid functional and 6-311++g(d.

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7

Haydar, Yüksek, Gürsoy Kol Özlem, Manap Sevda, and Beytur Murat. "A Study on Theoretical and Experimentical Spectroscopic Properties of 3-Cyclopropyl-4-(3-acetoxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one." Chemistry Research Journal 3, no. 1 (2018): 131–38. https://doi.org/10.5281/zenodo.13925737.

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In this paper, 3-cyclopropyl-4-(3-acetoxybenzylidenamino)-4,5-dihydro-1<em>H</em>-1,2,4-triazol-5-one was synthesized by the reaction of 3-cyclopropyl-4-amino-4,5-dihydro-1<em>H</em>-1,2,4-triazol-5-one with 3-acetoxy-benzaldehyde, which were synthesized by the reaction of 3-hydroxybenzaldehyde with acetic anhydride. The molecule was optimized by using the B3LYP/6311G (d) and HF/6311G (d) basis sets. Afterwards, <sup>1</sup>H-NMR and <sup>13</sup>C-NMR isotropic shift values were calculated by the method of GIAO using the program package Gaussian G09W. Experimental and theoretical values were

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8

Igbafe, A. I., and O. F. Omobude. "Theoretical Rate Evaluation of Gas Phase Atmospheric Ozone Reactions." Advanced Materials Research 367 (October 2011): 849–52. http://dx.doi.org/10.4028/www.scientific.net/amr.367.849.

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The rate of transformation of ozone in the troposphere over a temperature range of-100°C and +100°C has been established. Tropospheric ozone with the quality of a strong oxidizing agent, is secondary pollutant species associated with the initiation of numerous chemical reactions in the atmosphere. In this study, a theoretical approach utilized Gibb’s free energy of reaction and enthalpy of reaction in transition state theory model equations to generate chemical equilibrium data and consequently reaction kinetic parameters. The thermochemical properties were obtained using electronic structural

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9

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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10

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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