Grabowski Sławomir J
Faculty of Chemistry, University of the Basque Country and Donostia International Physics Center (DIPC), P.K. 1072, 20080, Donostia, Spain.
IKERBASQUE, Basque Foundation for Science, 48011, Bilbao, Spain.
J Mol Model. 2018 Jan 8;24(1):38. doi: 10.1007/s00894-017-3569-4.
MP2/aug-cc-pVTZ calculations were performed for complexes linked by hydrogen bonds. Three types of proton donating species were taken into account: HO, CClH, and HO. These calculations are supported by the natural bond orbital (NBO) method and the quantum theory of atoms in molecules (QTAIM) approach. Numerous correlations between parameters of H-bonded systems were found. The most important are those which show the response of the system on the H-bond formation; for example, the increase of polarization of the A-H bond correlates with the strength of the hydrogen bond. Similar relationships were found for the σ-hole bonds while the π-hole bonds do not follow the trends known for the hydrogen bonds. Graphical abstract Hydrogen bonds and other interactions as a response to protect doublet/octet electron structureᅟ.
对通过氢键连接的配合物进行了MP2/aug-cc-pVTZ计算。考虑了三种类型的质子供体物种：HO、CClH和HO。这些计算得到了自然键轨道（NBO）方法和分子中原子的量子理论（QTAIM）方法的支持。发现了氢键系统参数之间的许多相关性。最重要的是那些显示系统对氢键形成的响应的相关性；例如，A-H键极化的增加与氢键的强度相关。对于σ-空穴键也发现了类似的关系，而π-空穴键不遵循氢键已知的趋势。图形摘要 氢键和其他相互作用作为对保护二重态/八隅体电子结构的响应ᅟ 。
