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A DFT Study of Pyramidalized Alkenes: 7-Oxasesquinorbornenes and 7, 7'-Dioxasesquinorbornenes (CROSBI ID 483588)

Prilog sa skupa u zborniku | izvorni znanstveni rad | međunarodna recenzija

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 Books, 2004

Podaci o odgovornosti

Margetić, Davor ; Warrener, Ronald N. ; Eckert-Maksić, Mirjana ; Antol, Ivana ; Glasovac, Zoran

engleski

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

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.

DFT; olefines; pyramidalisation; calculations

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Podaci o prilogu

2004.

objavljeno

Podaci o matičnoj publikaciji

Proceedings of ECSOC-8 : The Eighth International Electronic Conference on Synthetic Organic Chemistry

Seijas, Julio A. ; Tato, M. Pilar Vázquez

Basel: MDPI Books

3-906980-15-4

Podaci o skupu

Electronic computational chemistry conference (8 ; 2004)

poster

01.11.2004-30.11.2004

Povezanost rada

Kemija

Poveznice