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<strong>Use of vibrational spectroscopy to study 1,3-dimethyl-5-nitrobenzene: A combined theoretical and experimental approach</strong>

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Title Statement <strong>Use of vibrational spectroscopy to study 1,3-dimethyl-5-nitrobenzene: A combined theoretical and experimental approach</strong>
 
Added Entry - Uncontrolled Name padmavathy, M. ; Shrimati Indira Gandhi College
Seshadri, S ; PG & Research Department of Physics, Urumu Dhanalakshmi College, Kattur, Trichy 620 019, India
 
Uncontrolled Index Term FTIR; FT-Raman; DFT; UV-Visible; NMR
 
Summary, etc. The FTIR and FT-Raman spectra of 1,3-dimethyl-5-nitrobenzene (DMNB) have been recorded in the range 4000‒400 cm<sup>−</sup><sup>1</sup> and 3500‒100 cm<sup>−</sup><sup>1</sup>, respectively. The molecular structures, fundamental vibrational frequencies and intensity of the vibrational bands have been investigated and interpreted theoretically with the use of structural optimizations and normal coordinate force field calculations based on density functional theory (DFT) with 6-31G(d,p) basis set. The vibrational assignments have been made from potential energy distribution (PED). The theoretically simulated vibrational spectra of the molecule show excellent agreement with the experimental spectra. The hyper conjugative interaction energy (<em>E</em><sup>(2)</sup>) and electron densities of donor (<em>i</em>) and acceptor (<em>j</em>) bonds have been calculated using NBO analysis. The electronic transition has been studied using UV-Visible analysis of the title molecule with B3LYP/6-31G(d,p) level of theory. The microscopic non-linear optical (NLO) behaviour of the title compound has also been calculated. In addition, the <sup>1</sup>H and <sup>13</sup>C NMR chemical shifts values of DMNB in the ground state for B3LYP/6-31G(d,p) method have also been calculated using gauge independent atomic orbital (GIAO) method.
 
Publication, Distribution, Etc. Indian Journal of Pure & Applied Physics (IJPAP)
2018-11-16 12:46:02
 
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http://op.niscair.res.in/index.php/IJPAP/article/view/18177
 
Data Source Entry Indian Journal of Pure & Applied Physics (IJPAP); ##issue.vol## 56, ##issue.no## 11 (2018): Indian Journal of Pure & Applied Physics
 
Language Note en
 
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