ISSN print edition: 0366-6352
ISSN electronic edition: 1336-9075
Registr. No.: MK SR 9/7

Published monthly
 

 Theoretical Study of Proton Affinities of Some N-Bases of Biological Importance

M. Remko

Department of Chemical Theory of Drugs, Faculty of Pharmacy, Comenius University, CS-832 32 Bratislava

 

Abstract: Ab initio SCF (MINI-1 base) and AM1 methods have been used to calculate the vapour phase proton affinities of substituted methylamines. Our calculations have shown that the MINI-1 proton affinities are superior to those calculated using another minimum basis set (STO-3G). As regards the AM1 results, the absolute values of the proton affinities are about 5 % lower than the corresponding vapour phase experimental enthalpies. However, the agreement with experiments is much better for the AM1 method in comparison with the MINI-1 ab initio calculations. Moreover, the AM1 quantum-chemical method has been used for the determination of the proton affinities of some local anaesthetics.

Full paper in Portable Document Format: 472a69.pdf

 

Chemical Papers 47 (2) 69–71 (1993)

Thursday, January 27, 2022

IMPACT FACTOR 2020
2.097
SCImago Journal Rank 2020
0.344
SEARCH
Advanced
VOLUMES
XXVIII. International Conference on Coordination and Bioinorganic Chemistry
© 2022 Chemical Papers