氢键的量子化学研究(二)

A Quantum Chemistry Study of Hydrogen Bonds (2)

本文通过MP4(SDQ)等量子化学方法和6-311++G**基组,对各种类型氢键选择有代表性分子进行了计算,观察了形成氢键前后的MO和Δρ。用氢键新概念研究了蓝移氢键的形成机理。提出了分子中隐性相互作用的多种形式。讨论了氢键新概念对以往氢键研究的继承、包容和发展。

Via quantum chemistry methods such as MP4(SDQ) and 6-311++G** basis-set, we conducted cal-culations on selected representative molecules that involved in various kinds of hydrogen bonds (H-bonds), and examined molecular orbitals as well as electron density difference (Δρ) before and after formation of H-bonds. We investigated formation mechanism of blue-shifted H-bonds by means of a new concept about H-bonds, proposed multiple forms of implicit interactions in molecules, and discussed inheritance, inclusion and development of the new concept about H-bonds with respect to past H-bonds studies.