丙二烯型结构中的平面四配位碳

Planar Tetracoordinate Carbons in Allene-Type Structures.

作者信息

Wang Meng-Hui, Orozco-Ic Mesías, Leyva-Parra Luis, Tiznado William, Barroso Jorge, Ding Yi-Hong, Cui Zhong-Hua, Merino Gabriel

机构信息

Institute of Atomic and Molecular Physics, Jilin University, Changchun 130023, P. R. China.

Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida, km. 6 Antigua carretera a Progreso. Apdo. Postal 73, Cordemex, Mérida, Yucatán, México.

出版信息

J Phys Chem A. 2021 Apr 15;125(14):3009-3014. doi: 10.1021/acs.jpca.1c02002. Epub 2021 Apr 2.

DOI:10.1021/acs.jpca.1c02002

PMID:33797250

Abstract

The exhaustive exploration of the potential energy surfaces of CEM (E = Si-Pb; M = Li and Na) revealed seven global minima containing a planar tetracoordinate carbon (ptC). The design, based on a π-localization strategy, resulted in a ptC with two double bonds forming a linear or a bent allene-type E═C═E motif. The magnetic response of the bent E═C═E fragments support a σ-aromaticity. The bonding analysis indicated that the ptCs form C-E covalent bonds and C-M electrostatic interactions.

摘要

对CEM（E = Si - Pb；M = Li和Na）势能面的详尽探索揭示了七个包含平面四配位碳（ptC）的全局最小值。基于π定位策略的设计产生了一种ptC，其具有两个形成线性或弯曲丙二烯型E═C═E基序的双键。弯曲的E═C═E片段的磁响应支持σ芳香性。键合分析表明，ptC形成C - E共价键和C - M静电相互作用。