Family-independent relationships between computed molecular surface quantities and solute hydrogen bond acidity/basicity and solute-induced methanol O–H infrared frequency shifts
- 1 April 1995
- journal article
- Published by Canadian Science Publishing in Canadian Journal of Chemistry
- Vol. 73 (4), 483-488
- https://doi.org/10.1139/v95-063
Abstract
Family-independent relationships between computed molecular surface properties and solute hydrogen bond acidity/basicity and solute-induced methanol O–H infrared frequency shifts are presented. The molecular surface quantities, computed at the ab initio HF/6-31G* level, are primarily related to the electrostatic potential of the molecule, but also include the average local ionization energy on its surface. Keywords: hydrogen bond acidity/basicity, O–H frequency shifts, molecular electrostatic potential.Keywords
This publication has 41 references indexed in Scilit:
- Correlations between the solvent hydrogen bond acceptor parameter .beta. and the calculated molecular electrostatic potentialThe Journal of Organic Chemistry, 1991
- Directional character, strength, and nature of the hydrogen bond in gas-phase dimersAccounts of Chemical Research, 1987
- Electrical influence on monomer orientation in hydrogen bonded and other weakly bonded complexesChemical Physics, 1986
- A model for the geometries of Van der Waals complexesCanadian Journal of Chemistry, 1985
- The nature of hydrogen bonding in the NN–HF, OC–HF, and HCN–HF complexesThe Journal of Chemical Physics, 1983
- Electronic Molecular Structure, Reactivity and Intermolecular Forces: An Euristic Interpretation by Means of Electrostatic Molecular PotentialsPublished by Elsevier BV ,1978
- A general analysis of noncovalent intermolecular interactionsJournal of the American Chemical Society, 1977
- The origin of hydrogen bonding. An energy decomposition studyJournal of the American Chemical Society, 1977
- Contribution à l'étude theorique de la liaison hydrogène I. Les dimères de l'eauBulletin des Sociétés Chimiques Belges, 1976
- Theoretical studies of hydrogen-bonded dimers. Complexes involving HF, H2O, NH3, CH1, H2S, PH3, HCN, HNC, HCP, CH2NH, H2CS, H2CO, CH4, CF3,H, C2H2, C2H4, C6H6, F- and H3O+Journal of the American Chemical Society, 1975