EFFECTS OF HYDROGEN-BONDING AND SOLVATION IN DIELECTRIC MEDIA ON THE AMIDE-I FREQUENCIES - AB-INITIO MOLECULAR-ORBITAL STUDY

Authors
TORII H TATSUMI T TASUMI M
Citation
H. Torii et al., EFFECTS OF HYDROGEN-BONDING AND SOLVATION IN DIELECTRIC MEDIA ON THE AMIDE-I FREQUENCIES - AB-INITIO MOLECULAR-ORBITAL STUDY, Mikrochimica acta, 1997, pp. 531-533
Citations number
5
Categorie Soggetti
Chemistry Analytical
Journal title
Mikrochimica acta → ACNP
ISSN journal
00263672
Year of publication
1997
Supplement
14
Pages
531 - 533
Database
ISI
SICI code
0026-3672(1997):<531:EOHASI>2.0.ZU;2-2
Abstract
Effects of hydrogen bonding and solvation in dielectric media on the a mide I frequency of N-methylacetamide are studied by ab initio molecul ar orbital calculations. The calculated results clarify quantitatively the factors inducing the low-frequency shifts of the amide I band obs erved in various solvents.