Theoretical investigations on the structural, spectroscopic, electronic and thermodynamic properties of (3-Oxo-3H-benzo[f]chromen-1yl) methyl N,N-dimethylcarbamodithioate-1ex-Reference-Cited by-同舟云学术

Theoretical investigations on the structural, spectroscopic, electronic and thermodynamic properties of (3-Oxo-3H-benzo[f]chromen-1yl) methyl N,N-dimethylcarbamodithioate-1ex

Published:2017-10-20 Issue:3 Volume:35 Page:560-575
ISSN:2083-134X
Container-title:Materials Science-Poland
language:en
Short-container-title:

Author:

Kara Mehmet¹,Evecen Meryem²,Özdogan Telhat³

Affiliation:

1. Mechanical Engineering, Technology Faculty, Amasya University, 05100 Amasya , Turkey

2. Department of Physics, Faculty of Arts and Sciences, Amasya University, 05100 Amasya , Turkey

3. Department of Computer and Teaching Technology Education, Education Faculty, Amasya University, 05100 Amasya , Turkey

Abstract

Abstract Hartree-Fock and Density Functional Theory (B3LYP, B3PW91) calculations for the ground state of (3-Oxo-3Hbenzo[ f]chromen-1-yl) methyl N,N-dimethylcarbamodithioate have been presented and the calculated structural parameters and energetic properties have been compared with the available X-ray diffraction data. The vibrational frequencies have been calculated using optimized geometry of the molecule. The conformational properties of the molecule have been determined by computing molecular energy properties, in which torsional angle varied from -180° to +180° in steps of 10°. Moreover, natural bond orbital analysis and atomic charge analysis have been performed. Besides, HOMO and LUMO energies have been calculated and their pictures have been presented. Finally, molecular electrostatic potential and thermodynamic properties have been calculated. It is seen that the obtained theoretical results agree well with the available experimental values. In all the calculations, except for optimization and vibrational calculations, B3LYP level of theory with 6-311++G(d,p) basis set has been used.

Publisher

Walter de Gruyter GmbH

Subject

Mechanical Engineering,Mechanics of Materials,Condensed Matter Physics,General Materials Science

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