期刊
JOURNAL OF ORGANOMETALLIC CHEMISTRY
卷 949, 期 -, 页码 -出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jorganchem.2021.121944
关键词
Lewis pair; Pnictogen complexes; DFT calculations; Electron density; Non-covalent interactions
资金
- Ministry of Science and Higher Education of the Russian Federation
- Russian Foundation for Basic Research Project (RFBR) [19-03-00755]
- Deutsche Forschungsgemeinschaft (DFG)
Lewis pairs bearing a BR3 acid and a R'E-3 base play key roles in catalysis and material science. The Ph3EB(C6F5)(3) complexes with elongated E-B bond shift molecular parameters towards those of a frustrated Lewis pair. The study provides new insights into intramolecular electronic interactions and the crucial influence of non-covalent interactions on stability.
Lewis pair complexes bearing a BR3 acid and a R'E-3 base (E = P, As, Sb; R, R' - organic ligands) play key roles in modern chemistry and technology, their properties being strongly relevant to catalysis and material science. The donor acceptor complexes Ph3EB(C6F5)(3) attract special interest due to the elongated E-B bond that shifts the molecular parameters towards those of a frustrated Lewis pair. In depth theoretical and experimental studies of the Ph3EB(C6F5)(3) systems presented in this work provide new insights into the nature of intramolecular electronic interactions in these molecules. A missing X-ray structure of Ph3AsB(C6F5)(3) is described. Analyses of molecular structures, orbitals, dissociation energies and electron density distributions reveal crucial influence of non-covalent interactions on the Ph3EB(C6F5)(3) stability. (C) 2021 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据