Chen Yishan, Yao Lifeng, Wang Fan
School of Chemistry & Environmental Science, Qujing Normal University, Qujing, 655011, Yunnan, China.
J Mol Model. 2021 Mar 20;27(4):110. doi: 10.1007/s00894-021-04738-9.
The intermolecular interactions between the heavy alkenes HSi = TH (T = C, Si, Ge, Sn, Pb) and CH have been calculated at the CCSD(T)/aug-cc-pVTZ//MP2/aug-cc-pVDZ level, and the nature of these complexes has been investigated by natural bond orbital. The four types (type-A, type-B, type-C and type-D) of complexes can be located for HSi = TH···CH system. The complexes involving HSi = TH···CF and HSi = TH···C(CN) have also been examined to explore the substituent effects. Some complexes which are stable for HSi = TH···CH system become unstable for HSi = TH···CF or HSi = TH···C(CN) system, while other complexes which are unstable for HSi = TH···CH system become stable for HSi = TH···CF or HSi = TH···C(CN) system.
已在CCSD(T)/aug-cc-pVTZ//MP2/aug-cc-pVDZ水平上计算了重烯烃HSi = TH（T = C、Si、Ge、Sn、Pb）与CH之间的分子间相互作用，并通过自然键轨道研究了这些配合物的性质。对于HSi = TH···CH体系，可以定位出四种类型（A型、B型、C型和D型）的配合物。还研究了涉及HSi = TH···CF和HSi = TH···C(CN)的配合物，以探讨取代基效应。一些对于HSi = TH···CH体系稳定的配合物对于HSi = TH···CF或HSi = TH···C(CN)体系变得不稳定，而其他对于HSi = TH···CH体系不稳定的配合物对于HSi = TH···CF或HSi = TH···C(CN)体系变得稳定。
