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Title: Scaled quantum chemical study of structure and vibrational spectra of 5-fluro-2-hydroxyacetophenone
Authors: Anbarasu, P
Arivazhagan, M
Keywords: Vibrational spectra;DFT calculations;FHAP;Vibrational assignment
Issue Date: Apr-2011
Publisher: NISCAIR-CSIR, India
Abstract: The solid phase FTIR and FT-Raman spectra of 5-fluro-2-hydroxy acetophenone (FHAP) have been recorded in the regions 4000-400 cm-1 and 3500-50 cm-1, respectively. The spectra were interpreted with the aid of normal coordinate analysis following full structure optimization and force field calculations based on density functional theory (DFT) using standard B3LYP/6-311+G(d,p) and B3LYP/6-311++G(d,p) methods and basis set combinations and were scaled using various scale factors yielding fairly good agreement between the observed and calculated frequencies. Based on the good quality scaled quantum mechanical force field, a reliable description of the fundamental was provided and the assignments have been proposed with the aid of normal coordinate analysis.
Page(s): 227-233
ISSN: 0975-1041 (Online); 0019-5596 (Print)
Appears in Collections:IJPAP Vol.49(04) [April 2011]

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