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• W1994590095 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." @default.
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• W1994590095 date "1995-04-01" @default.
• W1994590095 modified "2023-10-16" @default.
• W1994590095 title "Family-independent relationships between computed molecular surface quantities and solute hydrogen bond acidity/basicity and solute-induced methanol O–H infrared frequency shifts" @default.
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• W1994590095 doi "https://doi.org/10.1139/v95-063" @default.
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