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Theoretical calculations on the basicity of amines: Part 1. The use of molecular electrostatic potential for pKa prediction

✍ Scribed by P. Nagy; K. Novak; G. Szasz


Book ID
113256921
Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
873 KB
Volume
201
Category
Article
ISSN
0166-1280

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A new approach to the computation of molecular electrostatic potentials based on the AM1 wave function is described. In contrast to the prevailing philosophy, but consistent with the underlying NDDO approximation, no deorthogonalization of the wave function is carried out. The integrals required for