Naslov
Quantum Chemical Study on the Effects of Incorporation of Silicon and Germanium Bridges on Pyramidalization of Olefinic Carbon Atoms in Sesquinorbornene Framework

Autori
Margetić, Davor ; Eckert-Maksić, Mirjana ; Antol, Ivana ; Vazdar, Mario

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Abstracts of the 12th International Congress of Quantum Chemistry / - Kyoto, 2006

Skup
International Congress of Quantum Chemistry (12 ; 2006)

Mjesto i datum
Kyoto, Japan, 21.05.2006. - 26.05.2006

Vrsta sudjelovanja
Poster

Vrsta recenzije
Nije recenziran

Ključne riječi
DFT calculations; norbornenes; pyramidalization

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA