Solvation of H3O+ by phenol: hydrogen bonding vs pi complexation.
Solvation of H3O+ by phenol: hydrogen bonding vs pi complexation.
复制标题
苯酚对 H3O 的溶剂化：氢键与 pi 络合。
DOI：
10.1021/jp066574t
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发表时间：
2007
影响因子：
2.9
通讯作者：
J. Leszczynski
中科院分区：
文献类型：
--
作者：
R. Parthasarathi;V. Subramanian;N. Sathyamurthy;J. Leszczynski
采用从头算方法，在二阶Møller-Plesset微扰理论水平上研究了苯酚分子对质子化水的溶剂化作用。结果表明，除了经典的OH. O氢键C-H哦，皮... H-O和PI... H-C键也形成，从而稳定H3 O+（C（6）H（5）OH）3复合物。
Ab initio calculations at the second-order Møller-Plesset perturbation theoretic level have been carried out to study the solvation of protonated water by phenol molecules. The results show that in addition to classical O-H...O hydrogen bonds, C-H...O, pi...H-O, and pi...H-C bonds are also formed, thus stabilizing the H3O+(C(6)H(5)OH)3 complex.