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HERO ID
1752503
Reference Type
Journal Article
Title
Spectroscopic (FT-IR, FT-Raman, UV and NMR) investigation and NLO, HOMO-LUMO, NBO analysis of organic 2,4,5-trichloroaniline
Author(s)
Govindarajan, M; Karabacak, M; Periandy, S; Tanuja, D
Year
2012
Is Peer Reviewed?
1
Journal
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
ISSN:
1386-1425
EISSN:
1873-3557
Volume
97
Page Numbers
231-245
Language
English
PMID
22765942
DOI
10.1016/j.saa.2012.06.014
Web of Science Id
WOS:000310395800033
URL
http://
://WOS:000310395800033
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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 (β) 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.
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Chloroform 2018 Update
TITLE AND ABSTRACT REVIEW
Excluded Studies
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Chloroform Combined (current)
Chloroform (original)
References: 2000-2018
PubMed
Chloroform (2018 update)
TITLE AND ABSTRACT REVIEW
Excluded Studies
Chloroform (current)
Literature Search: Jan 2009 - March 2017
PubMed
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