氢键的量子化学研究(二).pdfVIP

Journal of Advances in Physical Chemistry 物理化学进展, 2016, 5(2), 58-74 Published Online May 2016 in Hans. /journal/japc /10.12677/japc.2016.52007 A Quantum Chemistry Study of Hydrogen Bonds (2) Guangyao Zhou Beijing Kein Research Center for Natural Sciences, Beijing th th th Received: May 6 , 2016; accepted: May 27 , 2016; published: May 30 , 2016 Copyright © 2016 by author and Hans Publishers Inc. This work is licensed under the Creative Commons Attribution International License (CC BY). /licenses/by/4.0/ Abstract 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 mole- cules, and discussed inheritance, inclusion and development of the new concept about H-bonds with respect to past H-bonds studies. Keywords Quantum Chemistry, Hydrogen Bond, A New Concept about H-Bond, Blue-Shifted Hydrogen Bond 氢键的量子化学研究(二) 周光耀 北京科音自然科学研究中心，北京 收稿日期：2016年5月6 日；录用日期：2016年5月27 日；发布日期：2016年5月30 日 摘 要 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， 文章引用: 周光耀. 氢键的量子化学研究(二) [J]. 物理化学进展, 2016, 5(2): 58-74. /10.12677/japc.2016.52007 周光耀 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。 关键词 量子化学，氢键，氢键新概念，蓝移氢键 1. 分子内、外孤对电子n 构成的蓝移氢键机制 本文是上文《氢键的量子