Quantum chemical studies on molecular mechanism of mutations: II. Double proton transfer in formic acid dimer

✍ Scribed by W.Andrzej Sokalski; Hubert Romanowski; Andrzej Jaworski

• Publisher: Elsevier Science
• Year: 1977
• Weight: 550 KB
• Volume: 11
• Category: Article
• ISSN: 0378-4487
• DOI: 10.1016/0378-4487(77)80019-8

✦ Synopsis

The mechanism of the double proton transfer in formic acid dimer has been studied by the CNDO/2 .method in a quasi-dynamic way taking into account some zero-point vibrational deformations of the heavy atom skeleton.

Substantial lowering of the potential barrier for the coupled motion of two protons for both hydrogen bonds is then possible. Contrary to previous theoretical studies, the results obtained may indicate the -c,ssibility of a double proton tunnelling effect in multiple hydrogen -ended systems; thus supporting Lawdin's hypothesis on spontaneous mutations in the genetic code.