Experimental charge density study of a silylone.
An experimental and theoretical charge density study confirms the interpretation of (cAAC)2Si 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 Si-C 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.
Institut für Anorganische Chemie, Georg-August-Universität, Tammannstrasse 4, 37077 Göttingen (Germany).
Benedikt
B
Niepötter
Regine
R
Herbst-Irmer
Daniel
D
Kratzert
Prinson P
PP
Samuel
Kartik Chandra
KC
Mondal
Herbert W
HW
Roesky
Paul
P
Jerabek
Gernot
G
Frenking
Dietmar
D
Stalke
electron density; low oxidation states; silicon; sylylones