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Theoretical treatment of multiple site reactivity in large molecules

✍ Scribed by Rodney J. Bartlett; Harel Weinstein

Publisher
Elsevier Science
Year
1975
Tongue
English
Weight
731 KB
Volume
30
Category
Article
ISSN
0009-2614

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✦ Synopsis

The method of electrostatic potentials is generalized via a double perturbation theory to describe the simultaneous attack of a large molecule by two or more charged species. The interaction term is found to reprduce accurately the full "super-molecule" calculation. The scheme is illustrated by treating the diprotonation of adetie and N7-methyhderGne

For adenine, the most stable diprotonated species is found to be the Nl, N7 combination, while the N3, K9 coupIe is predieted for the N7 substituted derivative ifN3 is the fust protonation site.

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