Theoretical C - As rotational barrier, vibrational wavenumbers, and potential energy distributions for vinyl arsonic dichloride and difluoride

Hassan M. Badawi; Zaki S. Seddigi

doi:10.1016/S0166-1280(01)00504-8

Theoretical C - As rotational barrier, vibrational wavenumbers, and potential energy distributions for vinyl arsonic dichloride and difluoride

Hassan M. Badawi^*
, Zaki S. Seddigi

^*Corresponding author for this work

King Fahd University of Petroleum & Minerals

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

6 Scopus citations

Abstract

The structure and conformational stability of vinyl arsonic dichloride CH₂=CHAsCl₂O and difluoride CH₂=CHAsF₂O were investigated using ab initio calculations at DFT-B3LYP/6-311++G** level. From the calculations the molecules were predicted to exist in cis ⇔ gauche conformational equilibrium with the cis (arsonic oxygen eclipses the vinyl group) being the predominant conformer at ambient temperature. The asymmetric potential function for the internal rotation was determined for each of the two molecules. The vibrational frequencies were computed. Normal coordinate calculations were carried out and potential energy distributions (PED) were calculated for the two molecules in the cis and the gauche conformations.

Original language	English
Pages (from-to)	231-241
Number of pages	11
Journal	Journal of Molecular Structure: THEOCHEM
Volume	546
Issue number	1-3
DOIs	https://doi.org/10.1016/S0166-1280(01)00504-8
State	Published - 16 Jul 2001

Bibliographical note

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

Keywords

Ab initio
Normal coordinate analyses
Vibrational assignments and spectra
Vinyl arsonic dichloride and difluoride

ASJC Scopus subject areas

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

Access to Document

10.1016/S0166-1280(01)00504-8

Cite this

@article{8d2fda6c77ff4ce2bf5951657bd978fd,

title = "Theoretical C - As rotational barrier, vibrational wavenumbers, and potential energy distributions for vinyl arsonic dichloride and difluoride",

abstract = "The structure and conformational stability of vinyl arsonic dichloride CH2=CHAsCl2O and difluoride CH2=CHAsF2O were investigated using ab initio calculations at DFT-B3LYP/6-311++G** level. From the calculations the molecules were predicted to exist in cis ⇔ gauche conformational equilibrium with the cis (arsonic oxygen eclipses the vinyl group) being the predominant conformer at ambient temperature. The asymmetric potential function for the internal rotation was determined for each of the two molecules. The vibrational frequencies were computed. Normal coordinate calculations were carried out and potential energy distributions (PED) were calculated for the two molecules in the cis and the gauche conformations.",

keywords = "Ab initio, Normal coordinate analyses, Vibrational assignments and spectra, Vinyl arsonic dichloride and difluoride",

author = "Badawi, \{Hassan M.\} and Seddigi, \{Zaki S.\}",

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

year = "2001",

month = jul,

day = "16",

doi = "10.1016/S0166-1280(01)00504-8",

language = "English",

volume = "546",

pages = "231--241",

journal = "Journal of Molecular Structure: THEOCHEM",

issn = "0166-1280",

publisher = "Elsevier B.V.",

number = "1-3",

}

TY - JOUR

T1 - Theoretical C - As rotational barrier, vibrational wavenumbers, and potential energy distributions for vinyl arsonic dichloride and difluoride

AU - Badawi, Hassan M.

AU - Seddigi, Zaki S.

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

PY - 2001/7/16

Y1 - 2001/7/16

N2 - The structure and conformational stability of vinyl arsonic dichloride CH2=CHAsCl2O and difluoride CH2=CHAsF2O were investigated using ab initio calculations at DFT-B3LYP/6-311++G** level. From the calculations the molecules were predicted to exist in cis ⇔ gauche conformational equilibrium with the cis (arsonic oxygen eclipses the vinyl group) being the predominant conformer at ambient temperature. The asymmetric potential function for the internal rotation was determined for each of the two molecules. The vibrational frequencies were computed. Normal coordinate calculations were carried out and potential energy distributions (PED) were calculated for the two molecules in the cis and the gauche conformations.

AB - The structure and conformational stability of vinyl arsonic dichloride CH2=CHAsCl2O and difluoride CH2=CHAsF2O were investigated using ab initio calculations at DFT-B3LYP/6-311++G** level. From the calculations the molecules were predicted to exist in cis ⇔ gauche conformational equilibrium with the cis (arsonic oxygen eclipses the vinyl group) being the predominant conformer at ambient temperature. The asymmetric potential function for the internal rotation was determined for each of the two molecules. The vibrational frequencies were computed. Normal coordinate calculations were carried out and potential energy distributions (PED) were calculated for the two molecules in the cis and the gauche conformations.

KW - Ab initio

KW - Normal coordinate analyses

KW - Vibrational assignments and spectra

KW - Vinyl arsonic dichloride and difluoride

UR - https://www.scopus.com/pages/publications/0035898407

U2 - 10.1016/S0166-1280(01)00504-8

DO - 10.1016/S0166-1280(01)00504-8

M3 - Article

AN - SCOPUS:0035898407

SN - 0166-1280

VL - 546

SP - 231

EP - 241

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 1-3

ER -

Theoretical C - As rotational barrier, vibrational wavenumbers, and potential energy distributions for vinyl arsonic dichloride and difluoride

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

Access to Document

Fingerprint

Cite this