ISSN:
1432-2234
Keywords:
Molecular mechanism
;
N-Chloro-α-glycine
;
Potential energy surface
;
Post Hartree-Fock procedures
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract Stationary points were localized and characterized on potential energy surfaces for the unimolecular decomposition of the anionic form of N-chloro-α-glycine in its singlet and triplet electronic states by means of QCISD(T), DFT and MCSCF methods. The present study predicts that the unimolecular decomposition mechanism takes place in the singlet electronic state through a concerted and slightly asynchronous process and the transition structure has an antiperiplanar conformation. A comparison of the structures for stationary points calculated with different methods yields similar geometries and the components of transition vector are weakly dependent on the computing method.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00213710
Permalink
