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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Periandy, S. Gayathri, P. Suvitha, A. |
| Description | Author Affiliation: Suvitha A ( Periyar Maniammai University, Vallam, Thanjavur, India. Electronic address: suvidanam@gmail.com.); Periandy S ( Department of Physics, Tagore Arts College, Puducherry, India.); Gayathri P ( Department of Physics, Periyar Maniammai University, Thanjavur, India.) |
| Abstract | This work deals with FT-IR, FT-Raman and FT-NMR spectral analysis and NBO, NLO, HOMO-LUMO and electronic transitions studies on veratrole. The molecular structure, fundamental vibrational frequencies and intensity of the vibrational bands were interpreted with the aid of structure optimizations and geometrical parameter calculations based on Hartree-Fock (HF) and density functional theory (DFT) method with 6-311++G(d, p) basis set. A study on the electronic properties, such as HOMO and LUMO energies were performed by time independent DFT approach. In addition, molecular electrostatic potential (MEP), Natural Bond-Orbital (NBO) analysis and thermodynamic properties were performed. The (1)H and (13)C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by gauge independent atomic orbital (GIAO) method and compared with experimental chemical shift. |
| ISSN | 13861425 |
| Volume Number | 138 |
| e-ISSN | 18733557 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2015-03-05 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Anisoles Analysis Magnetic Resonance Spectroscopy Spectroscopy, Fourier Transform Infrared Spectrum Analysis, Raman Chemistry Carbon Computer Simulation Electrons Molecular Conformation Molecular Structure Oxygen Spectrophotometry, Ultraviolet Static Electricity Thermodynamics Vibration Journal Article Research Support, Non-u.s. Gov't Discipline Spectroscopy |
| Content Type | Text |
| Resource Type | Article |
| Subject | Spectroscopy Atomic and Molecular Physics, and Optics Analytical Chemistry Instrumentation |
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