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Title: Spectroscopic characterization and natural bond orbital analysis of 2-(trifluoromethyl) phenylacetonitrile based on DFT calculations
Authors: Padmavathy, M
Seshadri, S
Keywords: FT-IR;FT-Raman;NMR;PED;NBO
Issue Date: Jun-2019
Publisher: NISCAIR-CSIR, India
Abstract: 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−1 and 3500‒100 cm−1, respectively. Also the title molecule has been characterized by 13C NMR and 1H 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.
Page(s): 411-421
ISSN: 0975-0959 (Online); 0301-1208 (Print)
Appears in Collections:IJPAP Vol.57(06) [June 2019]

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