Secondary Interaction Contribution in Hydrogen-Bonded Complex:
Theoretical Model Study in Hydrogen Fluoride Trimer

Shun-ichi KAWAHARA and Tadafumi UCHIMARU*

National Institute of Advanced Industrial Science and Technology
Tsukuba, Ibaraki, 305-8565, Japan

(Received: July 8, 2003; Accepted for publication: November 6, 2003; Published on Web: March 1, 2004)

The secondary interaction contribution in complexation via multiple hydrogen bonds was estimated using model complexes. Based on the results of hydrogen fluoride complexes, proton donor (D) - proton acceptor (A) type secondary interaction was attractive, and the total stabilization energy should be increased about 25-35%, based on hydrogen bond interaction, by the D-A type secondary interaction. The D-D type secondary interaction was very small. The A-A type secondary interaction was repulsive, and the total stabilization energy should be decreased about 10-20% based on hydrogen bond interaction, by the A-A type secondary interaction.

Keywords: ab initio, Density functional theory, Hydrogen bond, Secondary interaction, Hydrogen fluoride


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