F-H•••F-C hydrogen bonds -: The influence of hybridization of carbon atom connected with F-acceptor on their properties
F-H•••F-C hydrogen bonds -: The influence of hybridization of carbon atom connected with F-acceptor on their properties
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DOI：
10.1016/j.chemphys.2006.04.011
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发表时间：
2006-09-11
期刊：
影响因子：
2.3
通讯作者：
Grabowski, Slawomir J.
中科院分区：
文献类型：
--
作者：
Checinska, Lilianna;Grabowski, Slawomir J.
以氟化氢作为给质子分子和甲烷、乙烯和乙炔的氟代衍生物作为质子受体的配合物来分析F-H中心点中心点中心点F-C氢键。 DFT 和从头开始，计算到 MP2/aug-cc-pVTZ//MP2/aug-cc-pVDZ 的近似水平，显示与氟受体中心连接的 C 原子杂化对 F-H 中心点中心点 F-C 氢键强度的影响。 AIM（“分子中的原子”）理论也被应用于寻找和表征键临界点。计算结果表明，除F-H中心点F-CH3复合物的结合能大于反式线性水二聚体外，F-H中心点F-C相互作用均为较弱的氢键。 (c) 2006 Elsevier B.V. 保留所有权利。
Complexes of hydrogen fluoride as the proton donating molecule and fluoro derivatives of methane, ethene and ethyne as the proton acceptors were taken into account to analyze F-H center dot center dot center dot F-C hydrogen bonds. DFT and ab initio, calculations up to the MP2/aug-cc-pVTZ//MP2/aug-cc-pVDZ level of approximation were performed showing the influence of hybridization of C-atom connected with the fluorine acceptor centre on the strength of F-H center dot center dot center dot F-C hydrogen bond. The AIM ('atoms in molecules') theory was also applied to find and characterize bond critical points. The results of calculations show that F-H center dot center dot center dot F-C interactions are rather weak hydrogen bonds, except of F-H center dot center dot center dot F-CH3 complex where the binding energy is greater than that one of the trans-linear water dimer. (c) 2006 Elsevier B.V. All rights reserved.