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Vibrational Spectral Study of 2 , 4 , 4-trimethyl-2-oxazoline with Density Functional Theory , NBO and HOMO-LUMO Analyses
| Content Provider | Semantic Scholar |
|---|---|
| Author | Elanthiraiyan, M. Jayasudha, B. Arivazhagan, M. Saravanan, Natarajan |
| Copyright Year | 2015 |
| Abstract | The FT-IR and FT Raman spectra of 2,4,4-Trimethyl-2-oxazoline (TMOZ) molecule have been recorded in the region 4000-400cm -1 and 3500-50cm -1 respectively. Optimized geometrical parameters, harmonic vibrational frequencies and depolarization ratio have been computed by density functional theory (DFT) using B3LYP/6-31+G(d,p) and B3LYP/6311++G(d,p) method and basis sets. The observed FT-IR and FT-Raman vibrational frequencies are analysed and compared with theoretically predicted vibrational frequencies. The geometries and normal modes of vibration obtained from DFT method are in good agreement with the experimental data. The Mulliken charges, the natural bonding orbital (NBO) analysis, the values of electric dipole moment (μ) and the first-order hyperpolarizability (β0) of the investigated molecule were computed using DFT calculations. The calculated HOMO and LUMO energies shows that charge transfer occur within molecule. The influences of oxygen and hydrogen atoms on the geometry of benzene and its normal modes of vibrations have also been discussed. Unambiguous vibrational assignments of all the fundamentals was made using the total energy distribution (TED). © 2015 Elixir All rights reserved. ARTICLE INFO Article history: Received: 14 July 2015; Received in revised form: 31 August 2015; Accepted: 9 September 2015; |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | https://www.elixirpublishers.com/articles/1441870549_86%20(2015)%2035018-35027.pdf |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
