TY - JOUR
T1 - Theoretical vibrational analysis of monohalogenated phenols
AU - Tishchenko, Oksana
AU - Kryachko, Eugene S.
AU - Minh, Tho Nguyen
PY - 2002/7/1
Y1 - 2002/7/1
N2 - 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.
AB - 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.
KW - Halogenophenol
KW - Phenol
KW - Potential energy distribution
KW - Vibrational analysis
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U2 - 10.1016/S1386-1425(01)00647-3
DO - 10.1016/S1386-1425(01)00647-3
M3 - Article
C2 - 12164495
AN - SCOPUS:0036629171
VL - 58
SP - 1951
EP - 1969
JO - Spectrochimica Acta - Part A Molecular and Biomolecular Spectroscopy
JF - Spectrochimica Acta - Part A Molecular and Biomolecular Spectroscopy
SN - 1386-1425
IS - 9
ER -