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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Understanding the Hydrogen Bond in Terms of the Location of the Bond Critical Point and the Geometry of the Lone Pairs
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Understanding the Hydrogen Bond in Terms of the Location of the Bond Critical Point and the Geometry of the Lone Pairs

机译：从键的临界点的位置和孤对的几何形状了解氢键

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The experimental charge density method has been employed to provide a more detailed description of the hydrogen bond in terms of the location of the bond critical point and the geometry of the lone pair of electrons. On the basis of a study of 7 different O-H…O hydrogen-bonded systems with 19 hydrogen bonds covering a wide range of hydrogen bond distances and angles, it has been possible to arrive at a generalization of the topological descriptors. In all of the hydrogen bonds studied, the electron density at the bond critical point (BCP) and its Laplacian fall in the range of 0.03-0.39 eA~(-3) and 0.7-6.0 eA~(-5), respectively. The bond paths deviate, in some instances widely, from the H…O bond axis, and the resulting d_(CP) values (vertical displacement of the bond critical point from the internuclear line) range from 0.036 to 0.418 A. The origin of such high d_(CP) values has been related to the constellation of the various interaction centers-the lone pairs and the atom cores of the donor and the acceptor oxygens and the hydrogen atom. This study provides a useful classification of the hydrogen bonds in terms of a new interaction line, L_(i-j), connecting the various centers i and j. A nearness parameter, d_L, that represents the perpendicular distance of the critical point from the interaction line, L_(i-j), justifies the classification. The d_L values are found to be much smaller than the corresponding d_(CP) values.
机译：实验中使用的电荷密度方法根据键的临界点的位置和孤电子对的几何形状提供了对氢键的更详细描述。在对7种不同的具有19个氢键的O-H…O氢键系统进行研究的基础上，这些氢键涵盖了广泛的氢键距离和角度，得出了拓扑描述符的概括。在所有研究的氢键中，键临界点（BCP）及其拉普拉斯算子的电子密度分别在0.03-0.39 eA〜（-3）和0.7-6.0 eA〜（-5）的范围内。键的路径在某些情况下偏离H…O键的轴，并且所得的d_（CP）值（键临界点从核间线的垂直位移）的范围为0.036至0.418A。较高的d_（CP）值与各种相互作用中心的构象有关-供体的孤对和原子核以及受体氧和氢原子。这项研究根据连接各个中心i和j的新相互作用线L_（i-j）提供了氢键的有用分类。代表临界点与交互作用线L_（i-j）的垂直距离的接近度参数d_L证明了分类的正确性。发现d_L值比相应的d_（CP）值小得多。

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