Pnictogen effects on the electronic interactions in the Lewis pair complexes Ph3EB(C6F5)3 (E = P, As, Sb)

被引:8
作者
Ketkov, Sergey [1 ]
Rychagova, Elena [1 ]
Kather, Ralf [2 ]
Beckmann, Jens [2 ]
机构
[1] GA Razuvaev Inst Organomet Chem RAS, 49 Tropinin St, Nizhnii Novgorod 603950, Russia
[2] Univ Bremen, Inst Anorgan Chem & Kristallog, Leobener Str 7, D-28359 Bremen, Germany
基金
俄罗斯基础研究基金会;
关键词
Lewis pair; Pnictogen complexes; DFT calculations; Electron density; Non-covalent interactions; DENSITY FUNCTIONALS; HYDROGEN-BONDS; ACID-BASE; GAS-PHASE; DERIVATIVES; PHOSPHINE; ELEMENTS; AMINE; TRIS(PENTAFLUOROPHENYL)BORANE; ASSOCIATION;
D O I
10.1016/j.jorganchem.2021.121944
中图分类号
O61 [无机化学];
学科分类号
070301 ; 081704 ;
摘要
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.
引用
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页数:8
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