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|a 10.1002/jcc.26950
|2 doi
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|a eng
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|a Thomas-Hargreaves, Lewis R
|e verfasserin
|4 aut
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|a Bonding situations in tricoordinated beryllium phenyl complexes
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|c 2023
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|a Text
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Completed 30.12.2022
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|a Date Revised 03.01.2023
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2022 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC.
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|a The bonding situation in the tricoordinated beryllium phenyl complexes [BePh3 ]- , [(pyridine)BePh2 ] and [(trimethylsilyl-N-heterocyclic imine)BePh2 ] is investigated experimentally and computationally. Comparison of the NMR spectroscopic properties of these complexes and of their structural parameters, which were determined by single crystal X-ray diffraction experiments, indicates the presence of π-interactions. Topology analysis of the electron density reveals elliptical electron density distributions at the bond critical points and the double bond character of the beryllium-element bonds is verified by energy decomposition analysis with the combination of natural orbital for chemical valence. The present beryllium-element bonds are highly polarized and the ligands around the central atom have a strong influence on the degree of π-delocalization. These results are compared to related triarylboranes
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|a Journal Article
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|a AIM
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|a beryllium
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|a bonding analysis
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|a main group chemistry
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|a Liu, Yu-Qian
|e verfasserin
|4 aut
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|a Cui, Zhong-Hua
|e verfasserin
|4 aut
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|a Pan, Sudip
|e verfasserin
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|a Buchner, Magnus R
|e verfasserin
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 44(2023), 3 vom: 30. Jan., Seite 397-405
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|x 1096-987X
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|g volume:44
|g year:2023
|g number:3
|g day:30
|g month:01
|g pages:397-405
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|u http://dx.doi.org/10.1002/jcc.26950
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