AIM and ELF Electronic Structure/G2 and G3 π-Bond Energy Relationship for Doubly Bonded Silicon Species, H2SiX (X = E14H2, E15H, E16)1

π-Bond energies in doubly bonded silicon species, H2SiX (X = E14H2, E15H, E16), were determined using G2 and G3 procedures. In addition, the distribution of electron density in the internuclear area between silicon and the element in H2SiX and H3Si−XH was estimated using quantum-topological approa...

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Bibliographic Details
Published in:Organometallics 2006-12, Vol.25 (26), p.6007-6013
Main Authors: Avakyan, Vitaly G, Sidorkin, Valery F, Belogolova, Elena F, Guselnikov, Stephan L, Gusel'nikov, Leonid E
Format: Article
Language:English
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Summary:π-Bond energies in doubly bonded silicon species, H2SiX (X = E14H2, E15H, E16), were determined using G2 and G3 procedures. In addition, the distribution of electron density in the internuclear area between silicon and the element in H2SiX and H3Si−XH was estimated using quantum-topological approaches AIM (MP2/6-311++G(2d,p)) and ELF (HF/6-311++G(2d,p)). Both parameters, an increase of electron density at the critical point of the silicon−element bond and π-bond energy, appeared to correlate linearly, increasing on going from group 14 to group 16 elements. The contribution of the ion-component to the SiE π-bond energy increases as the negative inductive effect of the element grows, attaining the maximum for silanone.
ISSN:0276-7333
1520-6041
DOI:10.1021/om0605478