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Experimental Charge Density Study of a Silylone
Author(s) -
Niepötter Benedikt,
HerbstIrmer Regine,
Kratzert Daniel,
Samuel Prinson P.,
Mondal Kartik Chandra,
Roesky Herbert W.,
Jerabek Paul,
Frenking Gernot,
Stalke Dietmar
Publication year - 2014
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201308609
Subject(s) - carbene , intermolecular force , charge density , lone pair , singlet state , acceptor , charge (physics) , nitrogen , carbon fibers , chemistry , materials science , molecular physics , atomic physics , computational chemistry , crystallography , molecule , physics , condensed matter physics , excited state , organic chemistry , quantum mechanics , composite number , composite material , catalysis
An experimental and theoretical charge density study confirms the interpretation of (cAAC) 2 Si as a silylone to be valid. Two separated VSCCs present in the non‐bonding region of the central silicon are indicative for two lone pairs. In the experiment, both the two crystallographically independent SiC bond lengths and ellipticities vary notably. It is only the cyclohexyl derivative that shows significant differences in these values, both in the silylones and the germylones. Only by calculating increasing spheres of surrounding point charges we were able to recover the changes in the properties of the charge density distribution caused by weak intermolecular interactions. The nitrogen–carbene‐carbon bond seems to have a significant double‐bond character, indicating a singlet state for the carbene carbon, which is needed for donor acceptor bonding. Thus the sum of bond angles at the nitrogen atoms seems to be a reasonable estimate for singlet versus triplet state of cAACs.