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<strong>Spectroscopic characterization and natural bond orbital analysis of 2-(trifluoromethyl) phenylacetonitrile based on DFT calculations</strong>

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Title Statement <strong>Spectroscopic characterization and natural bond orbital analysis of 2-(trifluoromethyl) phenylacetonitrile based on DFT calculations</strong>
 
Added Entry - Uncontrolled Name padmavathy, M. ; Shrimati Indira Gandhi College
Seshadri, S ; PG & Research Department of Physics, Urumu Dhanalakshmi College, Trichy 620 002, India
 
Uncontrolled Index Term atomic and molecular physics
FT-IR; FT-Raman; NMR; PED; NBO
 
Summary, etc. The experimental Fourier transform infrared (FT-IR) and Fourier transform Raman (FT-Raman) spectra of 2-(trifluoromethyl)phenylacetonitrile (2TFMP) have been recorded in the spectral region 4000‒400 cm<sup>−1</sup> and 3500‒100 cm<sup>−1</sup>, respectively. Also the title molecule has been characterized by <sup>13</sup>C NMR and <sup>1</sup>H NMR spectroscopes. The geometry optimization and frequency calculations have been performed at B3LYP/6-311+G (d,p) level.  A detailed interpretation of FT-IR and FT-Raman spectra aided by the potential energy distributions (PEDs) for the calculated frequencies has been reported. Results of this study showed that there is a good correlation between the experimental and computational results. The HOMO-LUMO energy gap explains the charge transfer interactions in the molecule. NBO (natural bond orbital) computations have been utilized to evaluate the stabilities which occur from charge delocalization and inter-molecular interactions have been studied using DFT calculations
 
Publication, Distribution, Etc. Indian Journal of Pure & Applied Physics (IJPAP)
2019-06-26 15:20:50
 
Electronic Location and Access application/pdf
http://op.niscair.res.in/index.php/IJPAP/article/view/22914
 
Data Source Entry Indian Journal of Pure & Applied Physics (IJPAP); ##issue.vol## 57, ##issue.no## 6 (2019): Indian Journal of Pure & Applied Physics
 
Language Note en
 
Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJPAP/article/download/22914/465471720
 
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