Quantum Chemical Study on the Effects of Incorporation of Silicon and Germanium Bridges on Pyramidalization of Olefinic Carbon Atoms in Sesquinorbornene Framework (CROSBI ID 520752)
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Podaci o odgovornosti
Margetić, Davor ; Eckert-Maksić, Mirjana ; Antol, Ivana ; Vazdar, Mario
engleski
Quantum Chemical Study on the Effects of Incorporation of Silicon and Germanium Bridges on Pyramidalization of Olefinic Carbon Atoms in Sesquinorbornene Framework
Quantum chemical calculations of hitherto unknown syn- and anti-sesquinorbornenes possessing silicon and germanium bridges using DFT (B3LYP/6-31G*) and MP2 methods were carried out in order to investigate their molecular and electronic structures. The main issue addressed in this work is the extent of olefinic pyramidalization in these organometallic molecules. It was found computationally that replacement of carbon- bridge with both silicon and germanium bridges leads to a considerable decrease of pyramidalization of a central double bond[1, 2], with the effect being more pronounced within DFT formalism. Furthermore, the effects of replacement of central C=C bond of sesquinorbornenes by disilene on their molecular and electronic structure will be also presented. Disilene incorporation in sesquinorbornene skeleton leads to formation of unsymmetrical structures possessing highly pyramidal central bond, mainly due to the strong hyperconjugative interactions of p system with aliphatic s-bonds.
DFT calculations; norbornenes; pyramidalization
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Podaci o prilogu
2006.
objavljeno
Podaci o matičnoj publikaciji
Abstracts of the 12th International Congress of Quantum Chemistry
Kyoto:
Podaci o skupu
International Congress of Quantum Chemistry (12 ; 2006)
poster
21.05.2006-26.05.2006
Kyoto, Japan