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Pregled bibliografske jedinice broj: 82182

A DFT Study of Pyramidalized Alkenes: 7-Oxasesquinorbornenes and 7, 7'-Dioxasesquinorbornenes


Margetić, Davor; Warrener, Ronald N.; Eckert-Maksić, Mirjana; Antol, Ivana; Glasovac, Zoran
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, 2004. (poster, međunarodna recenzija, cjeloviti rad (in extenso), znanstveni)


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, 2004

ISBN
3-906980-15-4

Skup
Electronic computational chemistry conference (8 ; 2004)

Mjesto i datum
, 01.-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



POVEZANOST RADA


Projekt / tema
0098056

Ustanove
Institut "Ruđer Bošković", Zagreb