Structural stability, S-O rotational barrier and vibrational analyses of monomeric non-planar halosulfonic acids X-SO2-OH (X = F, Cl and Br)

Hassan M. Badawi

doi:10.1016/j.saa.2006.02.042

Structural stability, S-O rotational barrier and vibrational analyses of monomeric non-planar halosulfonic acids X-SO₂-OH (X = F, Cl and Br)

Hassan M. Badawi^*

^*Corresponding author for this work

King Fahd University of Petroleum & Minerals

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

Abstract

The structural stability of halosulfonic acids X-SO₂-OH (X = F, Cl and Br) were investigated by DFT-B3LYP/6-311+G^** and ab initio MP2/6-311+G^** calculations. The potential energy curve for the XSOH internal rotation around S-O bond was consistent with one minimum that corresponds to non-linear structure with XSOH torsional angle of about 80°. The vibrational frequencies were computed at DFT-B3LYP level for the stable non-planar structure of the three molecules. Normal coordinate calculations were then carried out and the potential energy distributions (PED) were calculated for the molecules. On the basis of PED values and comparison with experimental data reliable assignments were provided for normal modes of fluoro-, chloro- and bromosulfonic acids.

Original language	English
Pages (from-to)	194-198
Number of pages	5
Journal	Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume	66
Issue number	1
DOIs	https://doi.org/10.1016/j.saa.2006.02.042
State	Published - Jan 2007

Bibliographical note

Funding Information:
The author gratefully acknowledges the support of this work by King Fahd University of Petroleum and Minerals.

Keywords

Bromosulfonic acid
Chlorosulfonic acid
DFT and ab initio MP2 calculations
Fluorosulfonic acid
Normal coordinate and vibrational analyses

ASJC Scopus subject areas

Analytical Chemistry
Atomic and Molecular Physics, and Optics
Instrumentation
Spectroscopy

Access to Document

10.1016/j.saa.2006.02.042

Cite this

@article{334159b5a2ee4a70bc68b3529265d9b6,

title = "Structural stability, S-O rotational barrier and vibrational analyses of monomeric non-planar halosulfonic acids X-SO2-OH (X = F, Cl and Br)",

abstract = "The structural stability of halosulfonic acids X-SO2-OH (X = F, Cl and Br) were investigated by DFT-B3LYP/6-311+G** and ab initio MP2/6-311+G** calculations. The potential energy curve for the XSOH internal rotation around S-O bond was consistent with one minimum that corresponds to non-linear structure with XSOH torsional angle of about 80°. The vibrational frequencies were computed at DFT-B3LYP level for the stable non-planar structure of the three molecules. Normal coordinate calculations were then carried out and the potential energy distributions (PED) were calculated for the molecules. On the basis of PED values and comparison with experimental data reliable assignments were provided for normal modes of fluoro-, chloro- and bromosulfonic acids.",

keywords = "Bromosulfonic acid, Chlorosulfonic acid, DFT and ab initio MP2 calculations, Fluorosulfonic acid, Normal coordinate and vibrational analyses",

author = "Badawi, \{Hassan M.\}",

note = "Funding Information: The author gratefully acknowledges the support of this work by King Fahd University of Petroleum and Minerals.",

year = "2007",

month = jan,

doi = "10.1016/j.saa.2006.02.042",

language = "English",

volume = "66",

pages = "194--198",

journal = "Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy",

issn = "1386-1425",

publisher = "Elsevier B.V.",

number = "1",

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TY - JOUR

T1 - Structural stability, S-O rotational barrier and vibrational analyses of monomeric non-planar halosulfonic acids X-SO2-OH (X = F, Cl and Br)

AU - Badawi, Hassan M.

N1 - Funding Information: The author gratefully acknowledges the support of this work by King Fahd University of Petroleum and Minerals.

PY - 2007/1

Y1 - 2007/1

N2 - The structural stability of halosulfonic acids X-SO2-OH (X = F, Cl and Br) were investigated by DFT-B3LYP/6-311+G** and ab initio MP2/6-311+G** calculations. The potential energy curve for the XSOH internal rotation around S-O bond was consistent with one minimum that corresponds to non-linear structure with XSOH torsional angle of about 80°. The vibrational frequencies were computed at DFT-B3LYP level for the stable non-planar structure of the three molecules. Normal coordinate calculations were then carried out and the potential energy distributions (PED) were calculated for the molecules. On the basis of PED values and comparison with experimental data reliable assignments were provided for normal modes of fluoro-, chloro- and bromosulfonic acids.

AB - The structural stability of halosulfonic acids X-SO2-OH (X = F, Cl and Br) were investigated by DFT-B3LYP/6-311+G** and ab initio MP2/6-311+G** calculations. The potential energy curve for the XSOH internal rotation around S-O bond was consistent with one minimum that corresponds to non-linear structure with XSOH torsional angle of about 80°. The vibrational frequencies were computed at DFT-B3LYP level for the stable non-planar structure of the three molecules. Normal coordinate calculations were then carried out and the potential energy distributions (PED) were calculated for the molecules. On the basis of PED values and comparison with experimental data reliable assignments were provided for normal modes of fluoro-, chloro- and bromosulfonic acids.

KW - Bromosulfonic acid

KW - Chlorosulfonic acid

KW - DFT and ab initio MP2 calculations

KW - Fluorosulfonic acid

KW - Normal coordinate and vibrational analyses

UR - https://www.scopus.com/pages/publications/35348966081

U2 - 10.1016/j.saa.2006.02.042

DO - 10.1016/j.saa.2006.02.042

M3 - Article

C2 - 16829176

AN - SCOPUS:35348966081

SN - 1386-1425

VL - 66

SP - 194

EP - 198

JO - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

JF - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

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