Vibrational analyses of vinylsulfonamide CH2=CH-SO 2NH2

Hassan M. Badawi

doi:10.1016/j.saa.2004.10.023

Vibrational analyses of vinylsulfonamide CH₂=CH-SO ₂NH₂

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 structure and conformational stability of vinylsulfonamide CH ₂CHSO₂NH₂ were investigated by DFT-B3LYP/6-311 + G^** and ab initio MP2/6-311 + G ^** calculations. From the calculations the molecule was predicted to exist predominantly in the gauche-syn (vinyl group nearly eclipses one of the SO bonds and the NH₂ and the SO₂ moieties eclipse each other) conformation with the possibility of low abundance of the cis-syn and the gauche-anti forms. The asymmetric potential function for the internal rotation about CS bond was determined for the molecule. The vibrational frequencies were computed at DFT-B3LYP level for the gauche-syn conformer of the molecule and its d₂(C₂H₃SO ₂ND₂) and d₃(C₂D₃SO ₂NH₂) deuterated species. Normal coordinate calculations were then carried out and the potential energy distributions were calculated for the molecule.

Original language	English
Pages (from-to)	1445-1451
Number of pages	7
Journal	Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume	61
Issue number	7
DOIs	https://doi.org/10.1016/j.saa.2004.10.023
State	Published - May 2005

Bibliographical note

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

Keywords

DFT and ab initio
Normal coordinate analyses
Vibrational assignments and spectra
Vinylsulfonamide

ASJC Scopus subject areas

Analytical Chemistry
Atomic and Molecular Physics, and Optics
Instrumentation
Spectroscopy

Access to Document

10.1016/j.saa.2004.10.023

Cite this

@article{4e8833d96ac94d4fb045e6e60e76ffc1,

title = "Vibrational analyses of vinylsulfonamide CH2=CH-SO 2NH2",

abstract = "The structure and conformational stability of vinylsulfonamide CH 2CHSO2NH2 were investigated by DFT-B3LYP/6-311 + G** and ab initio MP2/6-311 + G ** calculations. From the calculations the molecule was predicted to exist predominantly in the gauche-syn (vinyl group nearly eclipses one of the SO bonds and the NH2 and the SO2 moieties eclipse each other) conformation with the possibility of low abundance of the cis-syn and the gauche-anti forms. The asymmetric potential function for the internal rotation about CS bond was determined for the molecule. The vibrational frequencies were computed at DFT-B3LYP level for the gauche-syn conformer of the molecule and its d2(C2H3SO 2ND2) and d3(C2D3SO 2NH2) deuterated species. Normal coordinate calculations were then carried out and the potential energy distributions were calculated for the molecule.",

keywords = "DFT and ab initio, Normal coordinate analyses, Vibrational assignments and spectra, Vinylsulfonamide",

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 = "2005",

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doi = "10.1016/j.saa.2004.10.023",

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T1 - Vibrational analyses of vinylsulfonamide CH2=CH-SO 2NH2

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 - 2005/5

Y1 - 2005/5

N2 - The structure and conformational stability of vinylsulfonamide CH 2CHSO2NH2 were investigated by DFT-B3LYP/6-311 + G** and ab initio MP2/6-311 + G ** calculations. From the calculations the molecule was predicted to exist predominantly in the gauche-syn (vinyl group nearly eclipses one of the SO bonds and the NH2 and the SO2 moieties eclipse each other) conformation with the possibility of low abundance of the cis-syn and the gauche-anti forms. The asymmetric potential function for the internal rotation about CS bond was determined for the molecule. The vibrational frequencies were computed at DFT-B3LYP level for the gauche-syn conformer of the molecule and its d2(C2H3SO 2ND2) and d3(C2D3SO 2NH2) deuterated species. Normal coordinate calculations were then carried out and the potential energy distributions were calculated for the molecule.

AB - The structure and conformational stability of vinylsulfonamide CH 2CHSO2NH2 were investigated by DFT-B3LYP/6-311 + G** and ab initio MP2/6-311 + G ** calculations. From the calculations the molecule was predicted to exist predominantly in the gauche-syn (vinyl group nearly eclipses one of the SO bonds and the NH2 and the SO2 moieties eclipse each other) conformation with the possibility of low abundance of the cis-syn and the gauche-anti forms. The asymmetric potential function for the internal rotation about CS bond was determined for the molecule. The vibrational frequencies were computed at DFT-B3LYP level for the gauche-syn conformer of the molecule and its d2(C2H3SO 2ND2) and d3(C2D3SO 2NH2) deuterated species. Normal coordinate calculations were then carried out and the potential energy distributions were calculated for the molecule.

KW - DFT and ab initio

KW - Normal coordinate analyses

KW - Vibrational assignments and spectra

KW - Vinylsulfonamide

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DO - 10.1016/j.saa.2004.10.023

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

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

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