The linear relationship between Koopmans' and hydrogen bond energies for some simple carbonyl molecules

Journal of the Brazilian Chemical Society

关键词: hydrogen bonding;    atomic charges;    Koopmans'energy;    QSAR;   

DOI  :  

来源: DOAJ

【 摘 要 】

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 potential can be replaced by Koopmans' energy. The correlation between this energy and the hydrogen bond formation energy is just as high as the one observed by Galabov and Bobadova-Parvanova. The Siegbahn simple potential relating Koopmans' energies and GAPT charges shows that the hydrogen bond energy is not simply correlated with the charge of the acceptor site because the charges on the neighboring atoms are also important in the hydrogen bonding process.

【 授权许可】

Unknown