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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Periandy, S. Govindarajan, M. Nagabalasubramanian, P. B. Karabacak, Mehmet |
| Description | Author Affiliation: Nagabalasubramanian PB ( Department of Physics, Arignar Anna Govt. Arts & Science College, Karaikal, Puducherry, India. Electronic address: ekrubha@yahoo.com.); Periandy S ( Department of Physics, Tagore Arts College, Puducherry, India.); Karabacak M ( Department of Mechatronics Engineering, H.F.T. Technology Faculty, Celal Bayar University, Turgutlu, Manisa, Turkey.); Govindarajan M ( Department of Physics, Avvaiyar Govt. College for Women, Karaikal, Puducherry, India.) |
| Abstract | The solid phase FT-IR and FT-Raman spectra of 4-vinylcyclohexene (abbreviated as 4-VCH) have been recorded in the region 4000-100cm(-1). The optimized molecular geometry and vibrational frequencies of the fundamental modes of 4-VCH have been precisely assigned and analyzed with the aid of structure optimizations and normal coordinate force field calculations based on density functional theory (DFT) method at 6-311++G(d,p) level basis set. The theoretical frequencies were properly scaled and compared with experimentally obtained FT-IR and FT-Raman spectra. Also, the effect due the substitution of vinyl group on the ring vibrational frequencies was analyzed and a detailed interpretation of the vibrational spectra of this compound has been made on the basis of the calculated total energy distribution (TED). The time dependent DFT (TD-DFT) method was employed to predict its electronic properties, such as electronic transitions by UV-Visible analysis, HOMO and LUMO energies, molecular electrostatic potential (MEP) and various global reactivity and selectivity descriptors (chemical hardness, chemical potential, softness, electrophilicity index). Stability of the molecule arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Atomic charges obtained by Mulliken population analysis and NBO analysis are compared. Thermodynamic properties (heat capacity, entropy and enthalpy) of the title compound at different temperatures are also calculated. |
| ISSN | 13861425 |
| Volume Number | 145 |
| e-ISSN | 18733557 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2015-06-15 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Cyclohexenes Chemistry Electrons Models, Molecular Quantum Theory Temperature Vibration Dimethyl Sulfoxide Ethanol Molecular Conformation Nonlinear Dynamics Spectrophotometry, Ultraviolet Spectroscopy, Fourier Transform Infrared Spectrum Analysis, Raman Static Electricity Water 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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