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Experimental and Computational Investigation of Double Bond Pyramidalization in 7-sila and 7-germanorbornenes (CROSBI ID 532200)

Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | međunarodna recenzija

Margetić, Davor ; Eckert-Maksić, Mirjana ; Murata, Yasujiro ; Komatsu, Koichi ; Milić, Dalibor ; Matković-Čalogović, Dubravka ; Prugovečki, Biserka ; Đilović, Ivica Experimental and Computational Investigation of Double Bond Pyramidalization in 7-sila and 7-germanorbornenes // XX. jubilarni hrvatski skup kemičara i kemijskih inženjera : knjiga sažetaka. Zagreb, 2007. str. 161-161

Podaci o odgovornosti

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

engleski

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

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.

organometallic chemistry

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Podaci o prilogu

161-161.

2007.

objavljeno

Podaci o matičnoj publikaciji

XX. jubilarni hrvatski skup kemičara i kemijskih inženjera : knjiga sažetaka

Zagreb:

Podaci o skupu

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

poster

26.02.2007-01.03.2007

Zagreb, Hrvatska

Povezanost rada

Kemija