Vibrational spectra and normal coordinate analyses of vinyl cyanamide in the planar conformation

Hassan M. Badawi

doi:10.1016/S0166-1280(02)00006-4

Vibrational spectra and normal coordinate analyses of vinyl cyanamide in the planar conformation

Hassan M. Badawi^*

^*Corresponding author for this work

King Fahd University of Petroleum & Minerals

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

9 Scopus citations

Abstract

The conformational and structural stability of vinyl cyanamide CH₂=CH-NHCN were investigated by DFT-B3LYP and MP2 calculations with 6-311+6^** basis set. The molecule was predicted to have the planar structure as a result of conjugation effects. The molecule was predicted to exist in the cis (-NCN moiety eclipses the vinyl C=C- group) and the trans conformations with the cis being the lower energy form. The cis-trans barrier was calculated to be of about 7 kcal mol^-1, The vibrational frequencies were computed at the DFT-B3LYP level and the calculated infrared and Raman spectra of the cis-trans mixture of the molecule were plotted. Complete vibrational assignments were made on the basis of normal coordinate calculations for both stable conformers of vinyl cyanamide.

Original language	English
Pages (from-to)	201-210
Number of pages	10
Journal	Journal of Molecular Structure: THEOCHEM
Volume	584
Issue number	1-3
DOIs	https://doi.org/10.1016/S0166-1280(02)00006-4
State	Published - 26 Apr 2002

Bibliographical note

Funding Information:
The author gratefully acknowledges the support of this work by King Fahd University of Petroleum and Minerals. The author greatly thanks Prof. S.A. Ali of the Chemistry Department at KFUPM for his valuable discussion about the cyanamide structure and chemistry.

Keywords

Rotational barrier
Vibrational spectra and assignments
Vinyl cyanamide

ASJC Scopus subject areas

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1016/S0166-1280(02)00006-4

Cite this

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title = "Vibrational spectra and normal coordinate analyses of vinyl cyanamide in the planar conformation",

abstract = "The conformational and structural stability of vinyl cyanamide CH2=CH-NHCN were investigated by DFT-B3LYP and MP2 calculations with 6-311+6** basis set. The molecule was predicted to have the planar structure as a result of conjugation effects. The molecule was predicted to exist in the cis (-NCN moiety eclipses the vinyl C=C- group) and the trans conformations with the cis being the lower energy form. The cis-trans barrier was calculated to be of about 7 kcal mol-1, The vibrational frequencies were computed at the DFT-B3LYP level and the calculated infrared and Raman spectra of the cis-trans mixture of the molecule were plotted. Complete vibrational assignments were made on the basis of normal coordinate calculations for both stable conformers of vinyl cyanamide.",

keywords = "Rotational barrier, Vibrational spectra and assignments, Vinyl cyanamide",

author = "Badawi, \{Hassan M.\}",

note = "Funding Information: The author gratefully acknowledges the support of this work by King Fahd University of Petroleum and Minerals. The author greatly thanks Prof. S.A. Ali of the Chemistry Department at KFUPM for his valuable discussion about the cyanamide structure and chemistry.",

year = "2002",

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doi = "10.1016/S0166-1280(02)00006-4",

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AU - Badawi, Hassan M.

N1 - Funding Information: The author gratefully acknowledges the support of this work by King Fahd University of Petroleum and Minerals. The author greatly thanks Prof. S.A. Ali of the Chemistry Department at KFUPM for his valuable discussion about the cyanamide structure and chemistry.

PY - 2002/4/26

Y1 - 2002/4/26

N2 - The conformational and structural stability of vinyl cyanamide CH2=CH-NHCN were investigated by DFT-B3LYP and MP2 calculations with 6-311+6** basis set. The molecule was predicted to have the planar structure as a result of conjugation effects. The molecule was predicted to exist in the cis (-NCN moiety eclipses the vinyl C=C- group) and the trans conformations with the cis being the lower energy form. The cis-trans barrier was calculated to be of about 7 kcal mol-1, The vibrational frequencies were computed at the DFT-B3LYP level and the calculated infrared and Raman spectra of the cis-trans mixture of the molecule were plotted. Complete vibrational assignments were made on the basis of normal coordinate calculations for both stable conformers of vinyl cyanamide.

AB - The conformational and structural stability of vinyl cyanamide CH2=CH-NHCN were investigated by DFT-B3LYP and MP2 calculations with 6-311+6** basis set. The molecule was predicted to have the planar structure as a result of conjugation effects. The molecule was predicted to exist in the cis (-NCN moiety eclipses the vinyl C=C- group) and the trans conformations with the cis being the lower energy form. The cis-trans barrier was calculated to be of about 7 kcal mol-1, The vibrational frequencies were computed at the DFT-B3LYP level and the calculated infrared and Raman spectra of the cis-trans mixture of the molecule were plotted. Complete vibrational assignments were made on the basis of normal coordinate calculations for both stable conformers of vinyl cyanamide.

KW - Rotational barrier

KW - Vibrational spectra and assignments

KW - Vinyl cyanamide

UR - https://www.scopus.com/pages/publications/0037177687

U2 - 10.1016/S0166-1280(02)00006-4

DO - 10.1016/S0166-1280(02)00006-4

M3 - Article

AN - SCOPUS:0037177687

SN - 0166-1280

VL - 584

SP - 201

EP - 210

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 1-3

ER -

Vibrational spectra and normal coordinate analyses of vinyl cyanamide in the planar conformation

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

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Cite this