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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Meenakshi, R. Arivazhagan, M. Prabhakaran, S. |
| Description | Country affiliation: India Author Affiliation: Arivazhagan M ( Department of Physics, A.A. Government Arts College, Musiri 621 201, India. jjmarivu@yahoo.co.in) |
| Abstract | Quantum chemical density functional calculations were carried out for PFBN with the GAUSSIAN 09W using ab initio and Becke-3-Lee-Yang-Parr (B3LYP) functional. The observed FT-IR and FT-Raman vibrational frequencies are analyzed 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 first-order hyperpolarizability (ß) of the investigated molecule was computed using DFT calculations. The calculated HOMO and LUMO energies shows that charge transfer occur within molecule. The influences of nitrogen on the geometry of benzene and its normal modes of vibrations have also been discussed. The UV-Vis spectral analysis of PFBN has also been done which confirms the charge transfer of PFBN. The chemical shifts of H atoms and C atoms were calculated using NMR analysis. |
| ISSN | 13861425 |
| Volume Number | 102 |
| e-ISSN | 18733557 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2013-02-01 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Nitriles Chemistry Halogenation Magnetic Resonance Spectroscopy Models, Molecular Quantum Theory Spectrophotometry, Ultraviolet Spectroscopy, Fourier Transform Infrared Journal Article Discipline Spectroscopy |
| Content Type | Text |
| Resource Type | Article |
| Subject | Spectroscopy Atomic and Molecular Physics, and Optics Analytical Chemistry Instrumentation |
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