Pregled bibliografske jedinice broj: 263765
Investigation of double bond pyramidalization in 7-silanorbornenes and 7-germanorbornenes
Investigation of double bond pyramidalization in 7-silanorbornenes and 7-germanorbornenes // The fifth Brisbane biological and organic chemistry symposium 2005 (BBOCS-5)
Brisbane, 2006. (predavanje, međunarodna recenzija, sažetak, znanstveni)
CROSBI ID: 263765 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Investigation of double bond pyramidalization in 7-silanorbornenes and 7-germanorbornenes
Autori
Margetić, Davor ; Murata, Yasujiro ; Komatsu, Koichi ; Eckert-Maksić, Mirjana
Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni
Izvornik
The fifth Brisbane biological and organic chemistry symposium 2005 (BBOCS-5)
/ - Brisbane, 2006
Skup
The fifth Brisbane biological and organic chemistry symposium 2005 (BBOCS-5)
Mjesto i datum
Brisbane, Australija, 25.11.2005
Vrsta sudjelovanja
Predavanje
Vrsta recenzije
Međunarodna recenzija
Ključne riječi
pyramidalization; norbornenes; DFT calculations
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 by high pressure reactions. Their X-ray structures were determined and compared to the available literature data. In addition, DFT (B3LYP/6-31G*) quantum-chemical calculations were used to study their molecular and electronic structure. X-ray analysis revealed that extent of pyramidalization of the double bond. 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. B3LYP/6-31G* calculations were found to overestimate pyramidalization, presumably due to crystal packing forces.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
