Three-fold rotational barrier in CH2 = CH-MX3 (M = C, Si, and Ge, and X = F and Cl) and analysis of vibrational spectra of the germanes

Hassan M. Badawi; Zaki S. Seddigi

doi:10.1016/S0166-1280(01)00704-7

Three-fold rotational barrier in CH2 = CH-MX3 (M = C, Si, and Ge, and X = F and Cl) and analysis of vibrational spectra of the germanes

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

2 Scopus citations

Abstract

The structure of CH₂ = CH-MCl₃ and CH₂ = CH-MF₃ (where, M is C, Si, and Ge) series of molecules was investigated by DFT-B3LYP/6-311 + +G**and ab initio MP2/6-311 + +G**calculations. The symmetric potential functions for the internal rotation of the MX₃ rotors were calculated and determined to be in the order: CX₃ > SiX₃ > GeX₃ for the molecules. The vibrational frequencies were computed. The decrease in the MX₃ rotational barrier is attributed to the decrease in the C-M covalent bond character as going from C, Si, to Ge. The potential energy distributions PED among symmetry coordinates of the normal modes of vinyl trihalogermanes were calculated from normal coordinate calculations.

Original language	English
Pages (from-to)	181-189
Number of pages	9
Journal	Journal of Molecular Structure: THEOCHEM
Volume	578
Issue number	1-3
DOIs	https://doi.org/10.1016/S0166-1280(01)00704-7
State	Published - 14 Feb 2002

Bibliographical note

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

Keywords

Ab initio
Normal coordinate analyses
Vibrational assignments and spectra
Vinyl trichlorogermane and trifluorogermane

ASJC Scopus subject areas

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1016/S0166-1280(01)00704-7

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@article{833f90580392420ba5a23d861d4ec687,

title = "Three-fold rotational barrier in CH2 = CH-MX3 (M = C, Si, and Ge, and X = F and Cl) and analysis of vibrational spectra of the germanes",

abstract = "The structure of CH2 = CH-MCl3 and CH2 = CH-MF3 (where, M is C, Si, and Ge) series of molecules was investigated by DFT-B3LYP/6-311 + +G**and ab initio MP2/6-311 + +G**calculations. The symmetric potential functions for the internal rotation of the MX3 rotors were calculated and determined to be in the order: CX3 > SiX3 > GeX3 for the molecules. The vibrational frequencies were computed. The decrease in the MX3 rotational barrier is attributed to the decrease in the C-M covalent bond character as going from C, Si, to Ge. The potential energy distributions PED among symmetry coordinates of the normal modes of vinyl trihalogermanes were calculated from normal coordinate calculations.",

keywords = "Ab initio, Normal coordinate analyses, Vibrational assignments and spectra, Vinyl trichlorogermane and trifluorogermane",

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

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

year = "2002",

month = feb,

day = "14",

doi = "10.1016/S0166-1280(01)00704-7",

language = "English",

volume = "578",

pages = "181--189",

journal = "Journal of Molecular Structure: THEOCHEM",

issn = "0166-1280",

publisher = "Elsevier B.V.",

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TY - JOUR

T1 - Three-fold rotational barrier in CH2 = CH-MX3 (M = C, Si, and Ge, and X = F and Cl) and analysis of vibrational spectra of the germanes

AU - Badawi, Hassan M.

AU - Seddigi, Zaki S.

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

PY - 2002/2/14

Y1 - 2002/2/14

N2 - The structure of CH2 = CH-MCl3 and CH2 = CH-MF3 (where, M is C, Si, and Ge) series of molecules was investigated by DFT-B3LYP/6-311 + +G**and ab initio MP2/6-311 + +G**calculations. The symmetric potential functions for the internal rotation of the MX3 rotors were calculated and determined to be in the order: CX3 > SiX3 > GeX3 for the molecules. The vibrational frequencies were computed. The decrease in the MX3 rotational barrier is attributed to the decrease in the C-M covalent bond character as going from C, Si, to Ge. The potential energy distributions PED among symmetry coordinates of the normal modes of vinyl trihalogermanes were calculated from normal coordinate calculations.

AB - The structure of CH2 = CH-MCl3 and CH2 = CH-MF3 (where, M is C, Si, and Ge) series of molecules was investigated by DFT-B3LYP/6-311 + +G**and ab initio MP2/6-311 + +G**calculations. The symmetric potential functions for the internal rotation of the MX3 rotors were calculated and determined to be in the order: CX3 > SiX3 > GeX3 for the molecules. The vibrational frequencies were computed. The decrease in the MX3 rotational barrier is attributed to the decrease in the C-M covalent bond character as going from C, Si, to Ge. The potential energy distributions PED among symmetry coordinates of the normal modes of vinyl trihalogermanes were calculated from normal coordinate calculations.

KW - Ab initio

KW - Normal coordinate analyses

KW - Vibrational assignments and spectra

KW - Vinyl trichlorogermane and trifluorogermane

UR - https://www.scopus.com/pages/publications/0037074802

U2 - 10.1016/S0166-1280(01)00704-7

DO - 10.1016/S0166-1280(01)00704-7

M3 - Article

AN - SCOPUS:0037074802

SN - 0166-1280

VL - 578

SP - 181

EP - 189

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 1-3

ER -

Three-fold rotational barrier in CH2 = CH-MX3 (M = C, Si, and Ge, and X = F and Cl) and analysis of vibrational spectra of the germanes

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

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