Pregled bibliografske jedinice broj: 82182
A DFT Study of Pyramidalized Alkenes: 7-Oxasesquinorbornenes and 7, 7'-Dioxasesquinorbornenes
A DFT Study of Pyramidalized Alkenes: 7-Oxasesquinorbornenes and 7, 7'-Dioxasesquinorbornenes // Proceedings of ECSOC-8 : The Eighth International Electronic Conference on Synthetic Organic Chemistry / Seijas, Julio A. ; Tato, M. Pilar Vázquez (ur.).
Basel: MDPI Books, 2004. (poster, međunarodna recenzija, cjeloviti rad (in extenso), znanstveni)
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Naslov
A DFT Study of Pyramidalized Alkenes: 7-Oxasesquinorbornenes and 7, 7'-Dioxasesquinorbornenes
Autori
Margetić, Davor ; Warrener, Ronald N. ; Eckert-Maksić, Mirjana ; Antol, Ivana ; Glasovac, Zoran
Vrsta, podvrsta i kategorija rada
Radovi u zbornicima skupova, cjeloviti rad (in extenso), znanstveni
Izvornik
Proceedings of ECSOC-8 : The Eighth International Electronic Conference on Synthetic Organic Chemistry
/ Seijas, Julio A. ; Tato, M. Pilar Vázquez - Basel : MDPI Books, 2004
ISBN
3-906980-15-4
Skup
Electronic computational chemistry conference (8 ; 2004)
Mjesto i datum
, 01.11.2004. - 30.11.2004
Vrsta sudjelovanja
Poster
Vrsta recenzije
Međunarodna recenzija
Ključne riječi
DFT; olefines; pyramidalisation; calculations
Sažetak
DFT calculations of 7'-oxasesquinorbornenes and 7, 7'-dioxasesquinorbornenes using the B3LYP/6-31G* method are reported. All the investigated structures (syn- and anti- derivatives) showed significant non-planarity of the central double bond, with the exception of those anti-derivatives possessing symmetrical structures. The influence of the replacement of the methylene groups at position 7- of the norbornene fragment with oxygen and the introduction of second and third (peripheral) double bonds and benzene rings on the molecular and electronic structures of these molecules have also been investigated.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
