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<strong>Vibrational analysis, ab initio HF and DFT studies of 2,4,6-trimethyl phenol</strong>

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Title Statement <strong>Vibrational analysis, ab initio HF and DFT studies of 2,4,6-trimethyl phenol</strong>
 
Added Entry - Uncontrolled Name SUBRAMANIAM, PRABHAKARAN ; Bharathidasan University Trichy 24
Mohamed Jaffar, M Jamal ; PG & Research Department of Physics, Jamal Mohamed College, Tiruchirappalli 620 020, India
 
Uncontrolled Index Term atomic and molecular physics,
FTIR; FT-Raman; DFT calculations; Vibrational assignment; TMP
 
Summary, etc. The Fourier transform infrared (FTIR) and FT-Raman spectra of 2,4,6-trimethylphenolhave been recorded in the range 4000–400 and 3500–100 cm<sup>-1</sup>, respectively. The complete vibrational assignment and analysis of the fundamental modes of the compound have been carried out using the observed FTIR and FT-Raman data. The vibrational frequencies determined experimentally have been compared with those obtained theoretically from <em>ab initio</em> HF and DFT-B3LYP gradient calculations employing 6-31+G (d,p) basis sets for the optimized geometries of the compound. The geometries and normal modes of vibration obtained from the HF and DFT methods are in good agreement with the experimental data. The normal coordinate analysis has also been carried out with <em>ab initio</em> force fields utilizing Wilson’s FG matrix method. The interactions of the skeletal vibrational modes have been investigated.
 
Publication, Distribution, Etc. Indian Journal of Pure & Applied Physics (IJPAP)
2018-02-15 09:42:27
 
Electronic Location and Access application/pdf
http://op.niscair.res.in/index.php/IJPAP/article/view/15393
 
Data Source Entry Indian Journal of Pure & Applied Physics (IJPAP); ##issue.vol## 56, ##issue.no## 2 (2018): Indian Journal of Pure & Applied Physics
 
Language Note en
 
Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJPAP/article/download/15393/45994
 
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