Double Bond Pyramidalization In 7-Sila- And 7-Germanorbornenes: An Experimental And Computational Investigation (CROSBI ID 532199)
Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | međunarodna recenzija
Podaci o odgovornosti
Margetić, Davor ; Eckert-Maksić, Mirjana ; Komatsu, Koichi ; Murata, Yasujiro
engleski
Double Bond Pyramidalization In 7-Sila- And 7-Germanorbornenes: An Experimental And Computational Investigation
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.
organometallic chemistry
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Podaci o prilogu
2007.
objavljeno
Podaci o matičnoj publikaciji
Abstracts of the 14th IUPAC International Symposium on Organometallic Chemistry Directed Towards Organic Synthesis : OMCOS 14
Nara:
Podaci o skupu
IUPAC International Symposium on Organometallic Chemistry Directed Towards Organic Synthesis (14 ; 2007))
poster
02.08.2007-06.08.2007
Nara-shi, Japan