2,3-ポリアセンジオールおよび3-ヒドロキシ-2-ポリアセンカルボン酸のπ電子密度(第1報)

概要

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In order to examine the strength of hydrogen bond between a H2O molecule adsorbed on the surface of graphite and the functional groups, i.e., carboxyl group COOH and hydroxyl group OH, existing on the graphite surface theoretically, the π -electron density and the formal charge on 2,3-polyacenediols and 3-hydroxy-2-polyacenecarboxylic acids whose structures are similar to a part of a graphitic plane, were calculated by means of Hueckel Molecular Orbital Method. For 2, 3-polyacenediol, catechol, 2,3-naphthalenediol, 2,3-anthracenediol and 2,3-naphthacenediol were selected. From among many 3-hydroxy-2-polyacenecarboxylic acids, salicyiic acid, 3-hydroxy-2-naphthoic acid, and 3-hydroxy-2-naphthacenecarboxylic acid were selected and examined. The strength of hydrogen bond between a H2O molecule and each of pair functional groups of OH/OH or COOH/OH was discussed herein.
津山工業高等専門学校の論文
1997-08-28