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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Sudharsan, A. Seshadri, S. Gnanasambandan, T. Saravanan, R. R. |
| Description | Country affiliation: India Author Affiliation: Sudharsan A ( Department of Physics, SCSVMV University, Enathur, Kanchipuram 631 561, India.); Seshadri S ( Department of Physics, L.N. Govt. College, Ponneri 601 204, India. Electronic address: sri_sesha@yahoo.com.); Gnanasambandan T ( Department of Physics, Pallavan College of Engineering, Kanchipuram 631 502, India.); Saravanan RR ( Department of Physics, AMET University, Kanathur, Chennai 603 112, India.) |
| Abstract | In this work, the vibrational spectral analysis was carried out by using FT-Raman and FT-IR spectroscopy in the range 3500-100cm(-1) and 4000-400cm(-1), respectively, for 3-Bromodiphenylamine (3BDPA). Theoretical calculations were performed by using Density Functional Theory (DFT) method with 6-31G(d,p) and 6-311++G(d,p) basis sets. The complete vibrational assignments of wavenumbers were made on the basis of potential energy distribution (PED). The calculated wavenumbers were applied to simulate spectra of the title compound, which show excellent agreement with observed spectra. The frontier orbital energy gap and dipole moment illustrates the high reactivity of the title molecule. The first order hyperpolarizability (ß0) and related properties (µ, and Δ ) of the molecule were also calculated. Stability of the molecule arising from hyperconjugative interactions and charge delocalization were analyzed using natural bond orbital (NBO) analysis. The results show that electron density (ED) in the σ(*) and π(*) anti-bonding orbitals and second order delocalization energies (E2) confirm the occurrence of intramolecular charge transfer (ICT) within the molecule. Molecular electrostatic potential (MEP) and HOMO-LUMO energy levels are also constructed. The thermodynamic properties of the title compound were calculated at different temperatures and the results reveals the heat capacity (C), and entropy (S) increases with rise in temperature. |
| ISSN | 13861425 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Volume Number | 131 |
| e-ISSN | 18733557 |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2014-10-15 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Aniline Compounds Chemistry Halogenation Models, Molecular Quantum Theory Spectroscopy, Fourier Transform Infrared Spectrum Analysis, Raman 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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