Potential energy curves in complementary base pairs and in model hydrogen bonded systems

✍ Scribed by Henryk Chojnacki; J´zef Lipiński; W. Andrzej Sokalski

• Book ID: 104580352
• Publisher: John Wiley and Sons
• Year: 1981
• Tongue: English
• Weight: 330 KB
• Volume: 20
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560200205

✦ Synopsis

Abstract

The potential energy curves for the intermolecular proton transfer in complementary base pairs and respective hydrogen bonded model systems have been studied at the semiempirical all‐valence and ab initio STO‐3__G__ level. The proton transfer probability was found to be markedly greater in excited electronic states than that of the ground state. Substantial lowering of the potential barrier height for the coupled double proton transfer in model (HCOOH)~2~ system has been observed when the dynamics of zero‐point vibrational deformations of the heavy atom skeleton and the environmental effects were taken into account in nonempirical STO‐3__G__ calculations. The results of quantum‐chemical calculations indicate on the possibility of the double proton transfer in complementary base pairs corroborating the submolecular Löwdin hypothesis on the mechanism of spontaneous mutations.