DOUBLE PROTON MIGRATIONS IN THE ASSOCIATES OF FORMIC-ACID WITH NITROUS, NITRIC, ORTHOPHOSPHORIC, AND SULFURIC ACIDS

Authors
MINYAEV RM GRIBANOVA TN MINKIN VI
Citation
Rm. Minyaev et al., DOUBLE PROTON MIGRATIONS IN THE ASSOCIATES OF FORMIC-ACID WITH NITROUS, NITRIC, ORTHOPHOSPHORIC, AND SULFURIC ACIDS, Russian chemical bulletin, 45(9), 1996, pp. 2068-2073
Citations number
38
Categorie Soggetti
Chemistry
Journal title
Russian chemical bulletin → ACNP
ISSN journal
10665285
Volume
45
Issue
9
Year of publication
1996
Pages
2068 - 2073
Database
ISI
SICI code
1066-5285(1996)45:9<2068:DPMITA>2.0.ZU;2-Q
Abstract
Mechanisms of the proton transfer in dimeric associates of formic acid with nitrous, nitric, orthophosphoric, and sulfuric acids were studie d by the ab initio (HF/6-31G*) method. The mechanism of the cooperati ve (concerted or one-step) proton transfer was shown to occur in all c ases. The calculated activation barriers of the proton transfer reacti ons for the associates investigated are equal to 19.9, 14.2, 13.3, and 10.7 kcal mol(-1), respectively.