Conformational stability and vibrational analyses of vinyl diazene CH 2=CH-N=NH and vinyl imine CH2=CH-CH=NH

Hassan M. Badawi

doi:10.1016/j.theochem.2004.10.045

Conformational stability and vibrational analyses of vinyl diazene CH ₂=CH-N=NH and vinyl imine CH₂=CH-CH=NH

Hassan M. Badawi^*

^*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 and structural stability of vinyl diazene and vinyl imine were investigated by DFT-B3LYP and ab initio MP2 calculations with 6-311+G** basis set. Vinyl diazene was predicted to exist only in the planar trans-anti conformation (CCNN and CNNH dihedral angles are 180°), while vinyl imine to exist in two trans (CCCN dihedral angle is 180°) conformations. The trans-anti (CCNH dihedral angles is 180°) conformation of vinyl imine was predicted to be about 1 kcal/mol lower in energy than the trans-syn (CCNH dihedral angles is 0°) form that is in excellent agreement with an earlier microwave results. The vibrational frequencies were computed at the DFT-B3LYP level and the calculated infrared and Raman spectra of each molecule were plotted. Complete vibrational assignments were made on the basis of normal coordinate calculations for the two molecules.

Original language	English
Pages (from-to)	39-46
Number of pages	8
Journal	Journal of Molecular Structure: THEOCHEM
Volume	715
Issue number	1-3
DOIs	https://doi.org/10.1016/j.theochem.2004.10.045
State	Published - 28 Feb 2005

Bibliographical note

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

Keywords

Conformational stability
Vibrational spectra and assignments
Vinyl diazene
Vinyl imine

ASJC Scopus subject areas

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

Access to Document

10.1016/j.theochem.2004.10.045

Cite this

@article{d2087ac084df4e70b212a94c763985d2,

title = "Conformational stability and vibrational analyses of vinyl diazene CH 2=CH-N=NH and vinyl imine CH2=CH-CH=NH",

abstract = "The conformational and structural stability of vinyl diazene and vinyl imine were investigated by DFT-B3LYP and ab initio MP2 calculations with 6-311+G** basis set. Vinyl diazene was predicted to exist only in the planar trans-anti conformation (CCNN and CNNH dihedral angles are 180°), while vinyl imine to exist in two trans (CCCN dihedral angle is 180°) conformations. The trans-anti (CCNH dihedral angles is 180°) conformation of vinyl imine was predicted to be about 1 kcal/mol lower in energy than the trans-syn (CCNH dihedral angles is 0°) form that is in excellent agreement with an earlier microwave results. The vibrational frequencies were computed at the DFT-B3LYP level and the calculated infrared and Raman spectra of each molecule were plotted. Complete vibrational assignments were made on the basis of normal coordinate calculations for the two molecules.",

keywords = "Conformational stability, Vibrational spectra and assignments, Vinyl diazene, Vinyl imine",

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.theochem.2004.10.045",

language = "English",

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journal = "Journal of Molecular Structure: THEOCHEM",

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T1 - Conformational stability and vibrational analyses of vinyl diazene CH 2=CH-N=NH and vinyl imine CH2=CH-CH=NH

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 - 2005/2/28

Y1 - 2005/2/28

N2 - The conformational and structural stability of vinyl diazene and vinyl imine were investigated by DFT-B3LYP and ab initio MP2 calculations with 6-311+G** basis set. Vinyl diazene was predicted to exist only in the planar trans-anti conformation (CCNN and CNNH dihedral angles are 180°), while vinyl imine to exist in two trans (CCCN dihedral angle is 180°) conformations. The trans-anti (CCNH dihedral angles is 180°) conformation of vinyl imine was predicted to be about 1 kcal/mol lower in energy than the trans-syn (CCNH dihedral angles is 0°) form that is in excellent agreement with an earlier microwave results. The vibrational frequencies were computed at the DFT-B3LYP level and the calculated infrared and Raman spectra of each molecule were plotted. Complete vibrational assignments were made on the basis of normal coordinate calculations for the two molecules.

AB - The conformational and structural stability of vinyl diazene and vinyl imine were investigated by DFT-B3LYP and ab initio MP2 calculations with 6-311+G** basis set. Vinyl diazene was predicted to exist only in the planar trans-anti conformation (CCNN and CNNH dihedral angles are 180°), while vinyl imine to exist in two trans (CCCN dihedral angle is 180°) conformations. The trans-anti (CCNH dihedral angles is 180°) conformation of vinyl imine was predicted to be about 1 kcal/mol lower in energy than the trans-syn (CCNH dihedral angles is 0°) form that is in excellent agreement with an earlier microwave results. The vibrational frequencies were computed at the DFT-B3LYP level and the calculated infrared and Raman spectra of each molecule were plotted. Complete vibrational assignments were made on the basis of normal coordinate calculations for the two molecules.

KW - Conformational stability

KW - Vibrational spectra and assignments

KW - Vinyl diazene

KW - Vinyl imine

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