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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Periandy, S. Govindarajan, M. Karabacak, M. Tanuja, D. |
| Description | Country affiliation: India Author Affiliation: Govindarajan M ( Department of Physics, MGGA College, Mahe, India. govindarajan64@gmail.com) |
| Abstract | In this work, the experimental and theoretical study on the molecular structure and vibrational spectra of 2,4,5-trichloroaniline (C(6)H(4)NCl(3), abbreviated as 2,4,5-TClA) were studied. The FT-IR and FT-Raman spectra were recorded. The molecular geometry and vibrational frequencies in the ground state were calculated by using the Hartree-Fock (HF) and density functional theory (DFT) methods (B3LYP) with 6-311++G(d,p) basis set. Comparison of the observed fundamental vibrational frequencies of 2,4,5-TClA with calculated results by HF and DFT indicates that B3LYP is superior to HF method for molecular vibrational problems. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. The theoretically predicted FT-IR and FT-Raman spectra of the title molecule have been constructed. A study on the electronic properties, such as HOMO and LUMO energies, were performed by time-dependent DFT (TD-DFT) approach. Besides, molecular electrostatic potential (MEP) and thermodynamic properties were performed. The electric dipole moment (µ) and the first hyperpolarizability (ß) values of the investigated molecule were computed using ab initio quantum mechanical calculations. The calculated results also show that the 2,4,5-TClA molecule may have microscopic nonlinear optical (NLO) behavior with non-zero values. Mulliken atomic charges of 2,4,5-TClA was calculated and compared with aniline and chlorobenzene molecules. The (13)C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results. |
| ISSN | 13861425 |
| Volume Number | 97 |
| e-ISSN | 18733557 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2012-11-01 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Aniline Compounds Chemistry Models, Molecular Nonlinear Dynamics Spectrum Analysis, Raman Chlorobenzenes Chloroform Computer Simulation Dimethyl Sulfoxide Electrons Entropy Kinetics Magnetic Resonance Spectroscopy Molecular Conformation Solvents Spectrophotometry, Ultraviolet Spectroscopy, Fourier Transform Infrared Static Electricity Thermodynamics Vibration 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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