FAMILY-INDEPENDENT RELATIONSHIPS BETWEEN COMPUTED MOLECULAR-SURFACE QUANTITIES AND SOLUTE HYDROGEN-BOND ACIDITY BASICITY AND SOLUTE-INDUCEDMETHANOL O-H INFRARED FREQUENCY-SHIFTS

Authors
HAGELIN H MURRAY JS BRINCK T BERTHELOT M POLITZER P
Citation
H. Hagelin et al., FAMILY-INDEPENDENT RELATIONSHIPS BETWEEN COMPUTED MOLECULAR-SURFACE QUANTITIES AND SOLUTE HYDROGEN-BOND ACIDITY BASICITY AND SOLUTE-INDUCEDMETHANOL O-H INFRARED FREQUENCY-SHIFTS, Canadian journal of chemistry, 73(4), 1995, pp. 483-488
Citations number
57
Categorie Soggetti
Chemistry
Journal title
Canadian journal of chemistry → ACNP
ISSN journal
00084042
Volume
73
Issue
4
Year of publication
1995
Pages
483 - 488
Database
ISI
SICI code
0008-4042(1995)73:4<483:FRBCMQ>2.0.ZU;2-V
Abstract
Family-independent relationships between computed molecular surface pr operties and solute hydrogen bond acidity/basicity and solute-induced methanol O-H infrared frequency shifts are presented. The molecular su rface quantities, computed at the ab initio HF/6-31G level, are prima rily related to the electrostatic potential of the molecule, but also include the average local ionization energy on its surface.