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<strong>Vibrational (FT-IR and FT-Raman) spectra and quantum chemical studies on the molecular structure of p-hydroxy-N-(p-methoxy benzylidene) aniline</strong>

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Title Statement <strong>Vibrational (FT-IR and FT-Raman) spectra and quantum chemical studies on the molecular structure of p-hydroxy-N-(p-methoxy benzylidene) aniline</strong>
 
Added Entry - Uncontrolled Name Balachandran, V. ; PG & Research Department of Physics Arignar Anna Government Arts College Musiri Tiruchirappalli Tamilnadu India
Revathi, B
Raja, B
Anitha, K
 
Uncontrolled Index Term Physics; Chemistry
Vibrational spectra; p-Hydroxy-N-(p-methoxy benzylidene) aniline; First order hyperpolarizability; HOMO–LUMO; Charge transfer
 
Summary, etc. The FT-IR and FT-Raman spectra of p-hydroxy-N-(p-methoxy benzylidene) aniline have been recorded in the region 4000-400 cm<sup>−1</sup> and 3500-100 cm<sup>−1</sup>, respectively. The optimized molecular geometry, vibrational frequencies in ground state have been calculated using density functional B3LYP methods (DFT) with 6-31+G(d,p) and 6-311++G(d,p) basis sets. The observed FT-IR and FT-Raman vibrational frequencies have been analysed and compared with theoretically predicted vibrational frequencies. The geometries and normal modes of vibration obtained from B3LYP/6-311+G(d,p) and B3LYP/6-311++G(d,p) methods are reliable compared with the experimental data. The natural bonding orbital (NBO) analysis of the investigated molecule have been computed using DFT/ B3LYP/6-311++G(d,p) calculations. The calculated HOMO and LUMO energies show that charge transfer occurs within molecule.
 
Publication, Distribution, Etc. Indian Journal of Pure & Applied Physics (IJPAP)
2017-01-20 10:58:35
 
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http://op.niscair.res.in/index.php/IJPAP/article/view/13842
 
Data Source Entry Indian Journal of Pure & Applied Physics (IJPAP); ##issue.vol## 55, ##issue.no## 01 (2017): Indian Journal of Pure & Applied Physics
 
Language Note en
 
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