ISSN:
0192-8651
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Biochemistry
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
,
Informatik
Notizen:
The structures and energetics involved in the nitrosation of benzene are explored by means of ab initio molecular orbital computations. The effects of polarization functions and electron correlation are included in these calculations. Good agreement is obtained in cases where experimental energies are available. The nitrosation of ethylene is considered as a model system to simulate the behavior of the larger nitrosyl cation (NO)+/benzene system. Detailed comparison reveals that careful use of such model systems can yield useful information.
Zusätzliches Material:
4 Tab.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/jcc.540070304
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