Theoretical vibrational analysis of monohalogenated phenols

Oksana Tishchenko; Eugene S. Kryachko; Tho Nguyen Minh

doi:10.1016/S1386-1425(01)00647-3

Theoretical vibrational analysis of monohalogenated phenols

Oksana Tishchenko, Eugene S. Kryachko, Tho Nguyen Minh

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-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 language	English (US)
Pages (from-to)	1951-1969
Number of pages	19
Journal	Spectrochimica Acta - Part A Molecular and Biomolecular Spectroscopy
Volume	58
Issue number	9
DOIs	https://doi.org/10.1016/S1386-1425(01)00647-3
State	Published - 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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title = "Theoretical vibrational analysis of monohalogenated phenols",

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.",

keywords = "Halogenophenol, Phenol, Potential energy distribution, Vibrational analysis",

author = "Oksana Tishchenko and Kryachko, {Eugene S.} and Minh, {Tho Nguyen}",

note = "Funding Information: We gratefully thank Th{\'e}r{\`e}se 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.",

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AU - Tishchenko, Oksana

AU - Kryachko, Eugene S.

AU - Minh, Tho Nguyen

N1 - 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.

PY - 2002/7/1

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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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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 -

Theoretical vibrational analysis of monohalogenated phenols

Abstract

Bibliographical note

Keywords

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