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<strong>Spectroscopic investigations, DFT computations and other molecular properties of 2,4-dimethylbenzoic acid</strong>

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Title Statement <strong>Spectroscopic investigations, DFT computations and other molecular properties of 2,4-dimethylbenzoic acid</strong>
 
Added Entry - Uncontrolled Name Gobinath, E ; Kalasalingam University
Jeyavijayan, S ; Kalasalingam University
John Xavier, R ; Periyar EVR college
 
Uncontrolled Index Term 2,4-dimethylbenzoicacid; FT-IR; FT-Raman; NMR; MPW1PW91; B3LYP
 
Summary, etc. The molecular vibrations of 2,4-dimethylbenzoicacid (DMBA) have been investigated by recording Fourier transform infrared (FTIR) and FT-Raman spectroscopy. The complete vibrational assignment and analysis of the fundamental modes of the compound have been carried out using the experimental data and quantum chemical studies from DFT calculations employing MPW1PW91 and B3LYP methods employing 6-311++G(d,p) basis set. The <sup>1</sup>H and <sup>13</sup>C NMR chemical shifts have been calculated with the GIAO method using the optimized parameters obtained from B3LYP/6-311+G(d,p) method. Important thermodynamic properties and electronic properties have been calculated. Low value of HOMO-LUMO energy gap suggests the possibility of intramolecular charge transfer in the molecule. Furthermore, the first hyperpolarizability and total dipole moment of the molecule have been calculated.
 
Publication, Distribution, Etc. Indian Journal of Pure & Applied Physics (IJPAP)
2017-08-18 10:17:19
 
Electronic Location and Access application/pdf
http://op.niscair.res.in/index.php/IJPAP/article/view/14219
 
Data Source Entry Indian Journal of Pure & Applied Physics (IJPAP); ##issue.vol## 55, ##issue.no## 8 (2017): Indian Journal of Pure & Applied Physics
 
Language Note en
 
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