Ab initio studies of hydrogen bonds: the water dimer paradigm.
Ab initio studies of hydrogen bonds: the water dimer paradigm.
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DOI：
10.1146/annurev.pc.45.100194.000323
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发表时间：
1994
影响因子：
14.7
通讯作者：
Steve Scheiner
中科院分区：
文献类型：
--
作者：
Steve Scheiner
氢键的教科书定义由一个分子的共价X-H键和另一个分子的Y原子的孤电子对之间的相互作用组成，假设X和Y都是电负性原子，如0，N或F。这种表面上简单的相互作用已经被证明是所有化学中最有趣的一种，也是最重要的一种。关于H键的第一个现实概念可以追溯到哈金斯、拉蒂默和罗德布什在本世纪早期（1 - 4）的工作。当研究报告这些键与生物大分子的结构和功能密切相关时，对这些键的兴趣增加了（5，6）。在20世纪50年代早期，这些键被认为是蛋白质结构（7）和遗传密码传递（8）的主要元素。对这些键的早期研究大多集中在凝聚相中氢键的表现。红外和拉曼光谱提供了观察氢键分子键合模式变化的窗口（3，4）。核磁共振谱产生动态数据（9- 13），涉及氢键的形成和解离以及各种时间尺度上的质子交换，这些数据提供了有关平衡和速率的信息。径向分布模式揭示了分子组织自身以适应氢键形成的方式，
The textbook definition of a hydrogen bond consists of the interaction between the covalent X-H bond of one molecule and the lone electron pair of the Y atom of another, presuming both X and Y are electronegative atoms like 0, N, or F. This ostensibly simple interaction has turned out to be one of the most intriguing in all of chemistry, as well as one of the most important. The first realistic notions about the H-bond date back to the work of Huggins, Latimer, and Rodebush in the early part of this century (1 -4). Interest in these bonds increased when studies reported the bonds' intimate involvement in the structure and function of biological macromolecules (5, 6). In the early 1 950s, these bonds were accepted as primary elements in protein structure (7) and in transmission of the genetic code (8). Most of the early research on these bonds centered around the mani festations of hydrogen bonding in condensed phases. Infrared and Raman spectroscopy provided windows for viewing changes in the bonding pat terns of the molecules involved in the H-bond (3, 4). Nuclear magnetic resonance spectra produced dynamic data (9-1 3) dealing with the for mation and dissociation ofH-bonds and with proton cxchanges on various time scales that provided information about equilibria and rates. Radial distribution patterns revealed the manner in which the molecules organized themselves to accommodate the formation of H-bonds, and diffraction