Back to Search Start Over

Theoretical potential functions and vibrational analysis for halocarbonyl azides CXO-NNN (X=F, Cl and Br).

Authors :
Hassan M. Badawi
Wolfgang Förner
Khalid S. Al-Ghamdi
Source :
Journal of Molecular Modeling; Apr2003, Vol. 9 Issue 2, p124-133, 10p
Publication Year :
2003

Abstract

Abstract The structural stability of halocarbonyl azides CXO-NNN (X=F, Cl and Br) was investigated by DFT and MP2 calculations using the 6-311++G** basis set. From the calculations, the molecules were found to have an s-cis⇔s-trans conformational equilibrium with cis being the lower-energy form. Full energy optimizations were carried out for the transition states and the minima at the B3LYP/6-311++G** and MP2/6-311++G** levels, from which the rotational barriers were calculated to be of the order 8-10 kcal mol<superscript>-1</superscript>. The vibrational frequencies were computed at the DFT-B3LYP level and the vibrational assignments for the normal modes of the stable conformers were made on the basis of normal coordinate calculations. [ABSTRACT FROM AUTHOR]

Subjects

Subjects :
AZIDES
MOLECULES

Details

Language :
English
ISSN :
16102940
Volume :
9
Issue :
2
Database :
Complementary Index
Journal :
Journal of Molecular Modeling
Publication Type :
Academic Journal
Accession number :
10476796