Matrix Infrared Spectra and Theoretical Calculations of Fluoroboryl Complexes F2B–MF (M = C, Si, Ge, Sn and Pb),The Journal of Physical Chemistry A

当前位置： X-MOL 学术 › J. Phys. Chem. A › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Matrix Infrared Spectra and Theoretical Calculations of Fluoroboryl Complexes F2B–MF (M = C, Si, Ge, Sn and Pb)
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2018-08-24 00:00:00 , DOI: 10.1021/acs.jpca.8b04437
Bing Xu ₁ , Li Li ₁ , Wenjie Yu ₁ , Tengfei Huang ₁ , Xuefeng Wang ₁

Affiliation

The reactions of laser-ablated C, Si, Ge, Sn, and Pb atoms with BF₃ have been studied using matrix isolation Fourier transform infrared (FTIR) spectroscopy and density functional theoretical (DFT) calculations. All atoms generate the inserted complex F₂B–MF, which were trapped in inert gas and identified by the isotopic substitutions and DFT frequency calculations. DFT and CCSD(T) calculations show that triplet F₂B–CF is the most stable isomer with two singly occupied molecular orbitals, while singlet F₂B–MF (M= Si, Ge, Sn and Pb) molecules possess a near right angle B–M–F moiety with lone pair electrons on the M atom. The bonding difference between C and other group 14 atoms is mainly caused by relativistic effect, which is that, for heavier metal atom valences, s and p orbitals have a lower tendency to form hybrid orbitals.

中文翻译：

氟硼烷基配合物F ₂ B–MF（M = C，Si，Ge，Sn和Pb）的基体红外光谱和理论计算

使用矩阵隔离傅立叶变换红外（FTIR）光谱和密度泛函理论（DFT）计算，研究了激光烧蚀的C，Si，Ge，Sn和Pb原子与BF _3的反应。所有原子都会生成插入的复合物F ₂ B–MF，该复合物被捕集在惰性气体中，并通过同位素取代和DFT频率计算来识别。DFT和CCSD（T）计算表明，三重态F ₂ B–CF是最稳定的异构体，具有两个单独占据的分子轨道，而单重态F ₂B–MF（M = Si，Ge，Sn和Pb）分子具有接近直角的B–MF部分，在M原子上具有孤对电子。C和其他14号原子之间的键合差异主要是由相对论效应引起的，这是因为，对于较重的金属原子价，s和p轨道形成杂化轨道的可能性较低。

更新日期：2018-08-24

点击分享查看原文

点击收藏

阅读更多本刊最新论文