ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
The products of the rearrangement of ethylnitrene are ethylideneimine via a 1,2 hydrogen shift, N-methyl methyleneimine via a 1,2 methyl shift, and the corresponding aziridine by cyclization. The three reactions have been studied by the semiempirical MNDO method. The charge transfer effects have been investigated. Theoretically calculated vibrational frequencies and kinetic properties have been used in calculating macroscopic thermodynamic and kinetic properties. The entropies of activation, the high pressure rate constants, k∞, and the high pressure Arrhenius parameters, A∞ and E∞, have been computed. The kinetic isotope effects have also been studied.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540121007
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