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Title: Theoretical vibrational analysis of monohalogenated phenols
Authors: Tishchenko, Oksana ×
Kryachko, ES
Nguyen, Minh Tho #
Issue Date: 2002
Series Title: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy vol:58 issue:9 pages:1951-1969
Conference: date:Univ Louvain, Dept Chem, B-3001 Louvain, Belgium
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. (C) 2002 Elsevier Science B.V. All rights reserved.
ISSN: 1386-1425
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Chemistry - miscellaneous
Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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