ISSN:
1432-2234
Keywords:
Oxime nitrogen inversion
;
Formaldoxime
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract Semi empirical CNDO and “ab initio” methods are applied to the analysis of syn-anti isomerization mechanism of formaldoxime. Semi empirical calculations are carried out with complete geometry optimization and lead to predicted inversion barrier equal to 37.5 kcal/mole. A bicentric partitioning of the total energy and the expression of the density matrix in hybride basis set reveal the chemical origin of the shape of the potential line.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00527559
Permalink
