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
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