Please use this identifier to cite or link to this item: http://nopr.niscair.res.in/handle/123456789/29203
Title: Comparative DFT study on reactivity, acidity and vibrational spectra of halogen substituted phenylacetic acids
Authors: Srivastava, Ambrish K
Baboo, Vikas
Narayana, B
Sarojini, B K
Misra, Neeraj
Keywords: Phenylacetic acid;Halogen substitution;Reactivity;Acidity;DFT;FTIR
Issue Date: Aug-2014
Publisher: NISCAIR-CSIR, India
Abstract: A detailed first principle study on the three halogenated phenylacetic acid i.e. 2-(2-halophenyl)acetic acid where –halo=fluoro/chloro/bromo has been carried out. The calculated structural properties show close resemblance with the crystallographic data. The reactivity of molecules using various descriptors –local such as fukui functions, local softness and electrophilicity as well as –global i.e. electronegativity, hardness, HOMO-LUMO gap etc. along with acidity of the same are calculated and discussed. The vibrational spectra of chloro-and bromo-substituted molecules are calculated and compared with those obtained with experimental FTIR method while that of fluoro-substituted is predicted theoretically.
Page(s): 507-519
URI: http://hdl.handle.net/123456789/29203
ISSN: 0975-1041 (Online); 0019-5596 (Print)
Appears in Collections: IJPAP Vol.52(08) [August 2014]

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