Naslov
Experimental and Computational Investigation of Double Bond Pyramidalization in 7-sila and 7-germanorbornenes

Autori
Margetić, Davor ; Eckert-Maksić, Mirjana ; Murata, Yasujiro ; Komatsu, Koichi ; Milić, Dalibor ; Matković-Čalogović, Dubravka ; Prugovečki, Biserka ; Đilović, Ivica

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

Izvornik
XX. jubilarni hrvatski skup kemičara i kemijskih inženjera : knjiga sažetaka / - Zagreb, 2007, 161-161

Skup
Jubilarni hrvatski skup kemičara i kemijskih inženjera (20 ; 2007)

Mjesto i datum
Zagreb, Hrvatska, 26.02.2007. - 28.02.2007

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
organometalna kemija
(organometallic chemistry)

Sažetak
Diels-Alder adducts of 1-sila-2, 3, 4, 5-tetraphenyl-1, 1-dimethyl-2, 4-cyclopentadiene and 1-germa-2, 3, 4, 5-tetraphenyl-1, 1-dimethyl-2, 4-cyclopentadiene with N-methylmaleimide, maleic anhydride and 7-oxanorbornenes were prepared under high pressure reactions.[1] Their X-ray structures were determined and compared with available literature data.[2-4] X-ray analysis revealed that extent of pyramidalization of the double bond[5] in all studied compounds is small or negligible and strongly depends on the nature and substitution pattern, as well as on the saddle effects of the crystal packing forces. Experimental measurements are combined with DFT (B3LYP/6-31G*) quantum-chemical calculations to study their molecular and electronic structure. B3LYP/6-31G* calculations were found to overestimate pyramidalization, presumably due to crystal packing forces.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA