Two rotors potential scans and vibrational assignments for dihalomethylsulfonyl isocyanates

H. M. Badawi; W. Förner; B. F. Abu-Sharkh; Y. S. Oloriegbe

doi:10.1016/S1386-1425(01)00577-7

Two rotors potential scans and vibrational assignments for dihalomethylsulfonyl isocyanates

H. M. Badawi^*
, W. Förner
, B. F. Abu-Sharkh
, Y. S. Oloriegbe

^*Corresponding author for this work

King Fahd University of Petroleum & Minerals

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

1 Scopus citations

Abstract

The conformational behavior and structural stability of dichloro and difluoromethyl-sulfonyl isocyanates were investigated by quantum mechanical DFT and ab initio calculations. The 6-311 + + G** basis set was employed to include polarization and diffuse functions in the calculation at B3LYP and MP2 levels. The molecules were found to exist in a mixture of trans-gauche and gauche-gauche conformations at ambient temperatures. From the calculations the isocyanate NCO moiety was predicted to nearly eclipse one of the sulfony S=O bonds in the two stable conformers of both molecules. The potential scans for the rotations of the two NCO and CX₂H rotors were calculated from which the rotational barriers could be estimated. The vibrational frequencies, potential energy distributions, IR intensities as well as depolarization ratios were calculated.

Original language	English
Pages (from-to)	983-997
Number of pages	15
Journal	Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume	58
Issue number	5
DOIs	https://doi.org/10.1016/S1386-1425(01)00577-7
State	Published - 15 Mar 2002

Bibliographical note

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

Keywords

Ab initio calculations
Dichloromethylsulfonyl isocyanate
Difluoromethylsulfonyl isocyanate
Potential energy distributions
Two rotors potential scans

ASJC Scopus subject areas

Analytical Chemistry
Atomic and Molecular Physics, and Optics
Instrumentation
Spectroscopy

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10.1016/S1386-1425(01)00577-7

Cite this

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title = "Two rotors potential scans and vibrational assignments for dihalomethylsulfonyl isocyanates",

abstract = "The conformational behavior and structural stability of dichloro and difluoromethyl-sulfonyl isocyanates were investigated by quantum mechanical DFT and ab initio calculations. The 6-311 + + G** basis set was employed to include polarization and diffuse functions in the calculation at B3LYP and MP2 levels. The molecules were found to exist in a mixture of trans-gauche and gauche-gauche conformations at ambient temperatures. From the calculations the isocyanate NCO moiety was predicted to nearly eclipse one of the sulfony S=O bonds in the two stable conformers of both molecules. The potential scans for the rotations of the two NCO and CX2H rotors were calculated from which the rotational barriers could be estimated. The vibrational frequencies, potential energy distributions, IR intensities as well as depolarization ratios were calculated.",

keywords = "Ab initio calculations, Dichloromethylsulfonyl isocyanate, Difluoromethylsulfonyl isocyanate, Potential energy distributions, Two rotors potential scans",

author = "Badawi, \{H. M.\} and W. F{\"o}rner and Abu-Sharkh, \{B. F.\} and Oloriegbe, \{Y. S.\}",

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

year = "2002",

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doi = "10.1016/S1386-1425(01)00577-7",

language = "English",

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pages = "983--997",

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

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TY - JOUR

T1 - Two rotors potential scans and vibrational assignments for dihalomethylsulfonyl isocyanates

AU - Badawi, H. M.

AU - Förner, W.

AU - Abu-Sharkh, B. F.

AU - Oloriegbe, Y. S.

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

PY - 2002/3/15

Y1 - 2002/3/15

N2 - The conformational behavior and structural stability of dichloro and difluoromethyl-sulfonyl isocyanates were investigated by quantum mechanical DFT and ab initio calculations. The 6-311 + + G** basis set was employed to include polarization and diffuse functions in the calculation at B3LYP and MP2 levels. The molecules were found to exist in a mixture of trans-gauche and gauche-gauche conformations at ambient temperatures. From the calculations the isocyanate NCO moiety was predicted to nearly eclipse one of the sulfony S=O bonds in the two stable conformers of both molecules. The potential scans for the rotations of the two NCO and CX2H rotors were calculated from which the rotational barriers could be estimated. The vibrational frequencies, potential energy distributions, IR intensities as well as depolarization ratios were calculated.

AB - The conformational behavior and structural stability of dichloro and difluoromethyl-sulfonyl isocyanates were investigated by quantum mechanical DFT and ab initio calculations. The 6-311 + + G** basis set was employed to include polarization and diffuse functions in the calculation at B3LYP and MP2 levels. The molecules were found to exist in a mixture of trans-gauche and gauche-gauche conformations at ambient temperatures. From the calculations the isocyanate NCO moiety was predicted to nearly eclipse one of the sulfony S=O bonds in the two stable conformers of both molecules. The potential scans for the rotations of the two NCO and CX2H rotors were calculated from which the rotational barriers could be estimated. The vibrational frequencies, potential energy distributions, IR intensities as well as depolarization ratios were calculated.

KW - Ab initio calculations

KW - Dichloromethylsulfonyl isocyanate

KW - Difluoromethylsulfonyl isocyanate

KW - Potential energy distributions

KW - Two rotors potential scans

UR - https://www.scopus.com/pages/publications/0037085672

U2 - 10.1016/S1386-1425(01)00577-7

DO - 10.1016/S1386-1425(01)00577-7

M3 - Article

C2 - 11942404

AN - SCOPUS:0037085672

SN - 1386-1425

VL - 58

SP - 983

EP - 997

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

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

IS - 5

ER -

Two rotors potential scans and vibrational assignments for dihalomethylsulfonyl isocyanates

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

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