Naslov
Double Bond Pyramidalization In 7-Sila- And 7-Germanorbornenes: An Experimental And Computational Investigation

Autori
Margetić, Davor ; Eckert-Maksić, Mirjana ; Komatsu, Koichi ; Murata, Yasujiro

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

Izvornik
Abstracts of the 14th IUPAC International Symposium on Organometallic Chemistry Directed Towards Organic Synthesis : OMCOS 14 / - Nara, 2007

Skup
IUPAC International Symposium on Organometallic Chemistry Directed Towards Organic Synthesis (14 ; 2007))

Mjesto i datum
Nara-shi, Japan, 02.08.2007. - 06.08.2007

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
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 experimentally determined pyramidalization, presumably due to the crystal packing forces.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA