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Theoretical potential functions and vibrational analysis for halocarbonyl azides CXO-NNN (X=F, Cl and Br).
- 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]
Details
- Language :
- English
- ISSN :
- 16102940
- Volume :
- 9
- Issue :
- 2
- Database :
- Complementary Index
- Journal :
- Journal of Molecular Modeling
- Publication Type :
- Academic Journal
- Accession number :
- 10476796