期刊
ORGANOMETALLICS
卷 39, 期 4, 页码 516-527出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.organomet.9b00667
关键词
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资金
- European Research Council, ERC [EU805113]
- Deutsche Forschungsgemeinschaft, DFG [SCHA191S/3-1]
- Fonds der Chemischen Industrie, FCI
A detailed experimental and computational study of a series of stannocene and plumbocene N-heterocyclic carbene complexes is presented. This unique class of group 14 Lewis acid-base adducts was obtained from reactions of the corresponding metallocenes and N-heterocyclic carbenes (NHC) and was structurally characterized by single-crystal X-ray diffraction. The obtained structures show a perpendicular pose of the NHC with respect to the metallocene, hence precluding the maximum interaction between the moieties. The nature of the Sn-C-NHC and Pb-C-NHC bonds has been investigated by applying natural bond orbital (NBO) analysis and energy decomposition analysis (EDA-NOCV). For the sake of comparison, known stannocene and plumbocene Lewis base complexes have been included in the series. The attractive chemical bonding interactions are around 50% electrostatic, 30% covalent, and 20% dispersion. Indeed, dispersion interactions play a determining role the larger the substituents become. The covalent interactions derive from the donation of the carbene ligand into the empty p orbital of the metallocene.
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