The linear relationship between Koopmans' and hydrogen bond energies for some simple carbonyl molecules
Recently Galabov and Bobadova-Parvanova have shown that the energy of hydrogen bond formation calculated at the HF/6-31G(d,p) level is highly correlated with the molecular electrostatic potential at the acceptor site for a number of simple carbonyl compounds. Here it is shown that the electrostatic...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Sociedade Brasileira de Química
2002-01-01
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| Series: | Journal of the Brazilian Chemical Society |
| Subjects: | |
| Online Access: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532002000600011 |