Structural stability, vibrational assignments and C-N rotational barrier in vinyl azide

Hassan M. Badawi

doi:10.1016/S0166-1280(01)00705-9

Structural stability, vibrational assignments and C-N rotational barrier in vinyl azide

Hassan M. Badawi^*

^*Corresponding author for this work

King Fahd University of Petroleum & Minerals

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

18 Scopus citations

Abstract

The conformational behavior and the structure of vinyl azide CH₂ = CH-NNN were investigated by DFT-B3LYP calculations with 6-311++G** basis set. The molecule was predicted to have the cis ⇔ trans conformational equilibrium with very comparable relative stability between the two conformers. Full optimization was performed at the ground and transition states in the molecule. The barrier to internal rotation around the C-N single bond in vinyl azide was calculated to be of about 5 kcal/mol. 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 the molecule.

Original language	English
Pages (from-to)	11-19
Number of pages	9
Journal	Journal of Molecular Structure: THEOCHEM
Volume	579
Issue number	1-3
DOIs	https://doi.org/10.1016/S0166-1280(01)00705-9
State	Published - 1 Mar 2002

Bibliographical note

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

Keywords

Rotational barrier
Vibrational spectra and assignments
Vinyl azide

ASJC Scopus subject areas

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1016/S0166-1280(01)00705-9

Cite this

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title = "Structural stability, vibrational assignments and C-N rotational barrier in vinyl azide",

abstract = "The conformational behavior and the structure of vinyl azide CH2 = CH-NNN were investigated by DFT-B3LYP calculations with 6-311++G** basis set. The molecule was predicted to have the cis ⇔ trans conformational equilibrium with very comparable relative stability between the two conformers. Full optimization was performed at the ground and transition states in the molecule. The barrier to internal rotation around the C-N single bond in vinyl azide was calculated to be of about 5 kcal/mol. 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 the molecule.",

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

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

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

year = "2002",

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T1 - Structural stability, vibrational assignments and C-N rotational barrier in vinyl azide

AU - Badawi, Hassan M.

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

PY - 2002/3/1

Y1 - 2002/3/1

N2 - The conformational behavior and the structure of vinyl azide CH2 = CH-NNN were investigated by DFT-B3LYP calculations with 6-311++G** basis set. The molecule was predicted to have the cis ⇔ trans conformational equilibrium with very comparable relative stability between the two conformers. Full optimization was performed at the ground and transition states in the molecule. The barrier to internal rotation around the C-N single bond in vinyl azide was calculated to be of about 5 kcal/mol. 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 the molecule.

AB - The conformational behavior and the structure of vinyl azide CH2 = CH-NNN were investigated by DFT-B3LYP calculations with 6-311++G** basis set. The molecule was predicted to have the cis ⇔ trans conformational equilibrium with very comparable relative stability between the two conformers. Full optimization was performed at the ground and transition states in the molecule. The barrier to internal rotation around the C-N single bond in vinyl azide was calculated to be of about 5 kcal/mol. 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 the molecule.

KW - Rotational barrier

KW - Vibrational spectra and assignments

KW - Vinyl azide

UR - https://www.scopus.com/pages/publications/0036498363

U2 - 10.1016/S0166-1280(01)00705-9

DO - 10.1016/S0166-1280(01)00705-9

M3 - Article

AN - SCOPUS:0036498363

SN - 0166-1280

VL - 579

SP - 11

EP - 19

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 1-3

ER -

Structural stability, vibrational assignments and C-N rotational barrier in vinyl azide

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

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