Pregled bibliografske jedinice broj: 704981
DFT Studies of 8p, 6p-Electrocyclizations of Benzooctatetraenes and Benzodecapentaenes
DFT Studies of 8p, 6p-Electrocyclizations of Benzooctatetraenes and Benzodecapentaenes // Computational Chemistry: Theories, Methods and Applications / Bove, Daria (ur.).
New York (NY): Nova Science Publishers, 2014. str. 167-194
CROSBI ID: 704981 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
DFT Studies of 8p, 6p-Electrocyclizations of Benzooctatetraenes and Benzodecapentaenes
Autori
Margetić, Davor ; Jušinski, Iva ; Škorić, Irena
Vrsta, podvrsta i kategorija rada
Poglavlja u knjigama, znanstveni
Knjiga
Computational Chemistry: Theories, Methods and Applications
Urednik/ci
Bove, Daria
Izdavač
Nova Science Publishers
Grad
New York (NY)
Godina
2014
Raspon stranica
167-194
ISBN
978-1-63321-369-2
Ključne riječi
Pericyclic reactions ; electrocyclization ; octatetraenes ; reaction mechanism ; quantum-chemical calculations
Sažetak
The 8p, 6p-electrocyclization processes of substituted conjugated tetraenes and pentaenes were investigated by quantum-chemical calculations - density functional (DFT) methods. Reactivity of substituted octatraenes with double bond incorporated into the benzene ring in which substituents are positioned at various position(s) of conjugated polyenes was studied. Influence of terminal substituents on reaction mechanism and the product endo/exo selectivity was also established.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
POVEZANOST RADA
Projekti:
098-0982933-2920 - Organski i bioorganski procesi u osnovnom i elektronski pobuđenim stanjima (Maksić, Mirjana, MZOS ) ( CroRIS)
098-0982933-3218 - Host-guest međudjelovanja u policikličkim sustavima (Margetić, Davor, MZOS ) ( CroRIS)
Ustanove:
Institut "Ruđer Bošković", Zagreb
