AM1 semiempirical MO calculation of specific solvation interaction: a scale for hydrogen bond donation ability of solvents |
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| Authors: | Debashis Banerjee Asit Kumar Chandra Manas Banerjee and Sanjib Bagchi |
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| Institution: | a Department of Chemistry, Burdwan University Burdwan 713 104 India |
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| Abstract: | Semiempirical molecular orbital calculations at the AM1 level have been carried out to obtain specific solvation interaction energies involving hydrogen bonding for various solute-protic solvent systems. A scale for hydrogen bond donating ability of the protic solvents is proposed. A comparison of the calculated parameters with solvatochromic parameters is presented. |
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