Theoretical vibrational analysis of monohalogenated phenols

Oksana Tishchenko, Eugene S. Kryachko, Tho Nguyen Minh

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23 Scopus citations

Abstract

Harmonic vibrational frequencies of a representative series of X-phenols (X=F, Cl, Br) in ortho, meta and para positions are determined using density functional theory (B3LYP) in conjunction with 6-311++G(d,p), 6-311++G(2d,2p), and 6-311++G(2df,2p) basis sets. Their complete and clear-cut vibrational assignment based on the concept of the potential energy distribution is carried out. Such assignment allows to resolve a number of uncertainties appeared in the previous studies and to propose a new explanation of frequency alterations of particular vibrational modes in this series.

Original languageEnglish (US)
Pages (from-to)1951-1969
Number of pages19
JournalSpectrochimica Acta - Part A Molecular and Biomolecular Spectroscopy
Volume58
Issue number9
DOIs
StatePublished - Jul 1 2002

Bibliographical note

Funding Information:
We gratefully thank Thérèse Zeegers-Huyskens for providing reprints of her publications and Kris Van Alsenoy for his help in using the GAR2PED program. We also thank the referee for valuable comments and suggestions. The present work is supported by the KU Leuven Research Council.

Copyright:
Copyright 2009 Elsevier B.V., All rights reserved.

Keywords

  • Halogenophenol
  • Phenol
  • Potential energy distribution
  • Vibrational analysis

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