Theoretical vibrational analysis of monohalogenated phenols

Oksana Tishchenko, Eugene S. Kryachko, Tho Nguyen Minh

Research output: Contribution to journalArticlepeer-review

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

Keywords

  • Halogenophenol
  • Phenol
  • Potential energy distribution
  • Vibrational analysis

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