On the possible proton motion in the imidazole hydrogen bond

✍ Scribed by Henryk Chojnacki; Józef Lipiński

• Book ID: 103896616
• Publisher: Elsevier Science
• Year: 1980
• Weight: 344 KB
• Volume: 18
• Category: Article
• ISSN: 0378-4487
• DOI: 10.1016/0378-4487(80)80046-x

✦ Synopsis

The potential energy curves of the imidazole hydrogen bond have been calculated

within the modified all-valence intermediate neglect of differential overlap approach for the ground and lowest excited electronic states.

Contrary to findings in the crystal unit cell no symmetrical potential barrier has been found for the hydrogen bonded dimers. In all cases as well as proton motion in the hydrogen bond, intermolecular charge transfer is clearly demonstrated. The possible role of hydrogen bonding in electrical conductivity has also been pointed out.