|
Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
| ABSTRACT - Internet Electron. J. Mol. Des. September 2005, Volume 4, Number 9, 647-658 |
syn-2,7-disilatetracyclo[6.2.1.13,602,7]dodec-2(7)-ene:
Structural Influence of Incorporation of Disilene into Sesquinorbornene Framework:
A DFT Study
Davor Margetic, Mario Vazdar, and Mirjana Eckert-Maksic
Internet Electron. J. Mol. Des. 2005, 4, 647-658
|
Abstract:
The aim of this computational study was to investigate molecular
and electronic structure of disilene embedded in
sesquinorbornene skeleton of
syn-2,7-disilatetracyclo[6.2.1.13,602,7]dodec-2(7)-ene
and anti-2,7-disilatetracyclo[6.2.1.13,602,7]dodec-2(7)-ene.
These novel
policyclic systems have not been investigated so far, either
experimentally or computationally. Density functional theory at
the B3LYP/6-31G* level was employed. Quantum chemical
calculations of silene and disilene bonds incorporated in
sesquinorbornene skeleton using density functional theory at the
B3LYP/6-31G* level are reported. Calculated structures of syn
and anti derivatives of disilasesquinorbornenes showed
significant non-planarity and asymmetrical deformation of the
central Si=Si double bond. The effect of the replacement of the
carbon atoms by silicon on molecular and electronic structure of
these molecules is discussed. It was found that replacement of
carbon atoms of the central C=C bond by silicon in syn- and
anti-sesquinorbonenes causes significant effects on molecular
structure.
|