ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
The quantum chemical model for predicting the optimal molecular environment exerting the highest catalytic activity on transition complex has been proposed. It was applied for the CO2 hydration reaction at the nonempirical LCAO MO SCF level. The possible use of the resulting optimal charge distribution of environment for design of new synthetic catalysts and explanation of the carbonic anhydrase action was discussed. In addition, a simplified approach based on the difference electrostatic molecular potentials evaluated within the many center multipole expansion is presented. It may enable us to perform corresponding estimations even by means of a programmable calculator.
Zusätzliches Material:
6 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560200121
