Studies on Electronic Charge of the Hydrogen Bond Proton in Model Molecular Systems

International Journal of Molecular Sciences

关键词: hydrogen bonding;    proton transfer;    population analysis;   

DOI  :  10.3390/i4070481

来源: mdpi

【 摘 要 】

The population analysis of the hydrogen bond atoms was analyzed within the different basis sets for model molecular systems for the ground and low-lying excited electronic states. The Mulliken, Lőwdin and Hirshfeld methods were used in our investigations. It has been shown that normally the proton is transferred, however, in some excited electronic states the hydrogen atom displacement might be responsible for the tautomeric interconversion.

【 授权许可】

Unknown   
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