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Pregled bibliografske jedinice broj: 704981

DFT Studies of 8p, 6p-Electrocyclizations of Benzooctatetraenes and Benzodecapentaenes


Margetić, Davor; Jušinski, Iva; Škorić, Irena
DFT Studies of 8p, 6p-Electrocyclizations of Benzooctatetraenes and Benzodecapentaenes // Computational Chemistry: Theories, Methods and Applications / Bove, Daria (ur.).
New York: Nova Science Publishers, 2014. str. 167-194


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

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


Projekt / tema
098-0982933-2920 - Organski i bioorganski procesi u osnovnom i elektronski pobuđenim stanjima (Mirjana Maksić, )
098-0982933-3218 - 'Host-guest' međudjelovanja u policikličkim sustavima (Davor Margetić, )

Ustanove
Institut "Ruđer Bošković", Zagreb

Profili:

Avatar Url Iva Jušinski (autor)

Avatar Url Irena Škorić (autor)

Citiraj ovu publikaciju

Margetić, Davor; Jušinski, Iva; Škorić, Irena
DFT Studies of 8p, 6p-Electrocyclizations of Benzooctatetraenes and Benzodecapentaenes // Computational Chemistry: Theories, Methods and Applications / Bove, Daria (ur.).
New York: Nova Science Publishers, 2014. str. 167-194
Margetić, D., Jušinski, I. & Škorić, I. (2014) DFT Studies of 8p, 6p-Electrocyclizations of Benzooctatetraenes and Benzodecapentaenes. U: Bove, D. (ur.) Computational Chemistry: Theories, Methods and Applications. New York, Nova Science Publishers, str. 167-194.
@inbook{inbook, editor = {Bove, D.}, year = {2014}, pages = {167-194}, keywords = {Pericyclic reactions, electrocyclization, octatetraenes, reaction mechanism, quantum-chemical calculations}, isbn = {978-1-63321-369-2}, title = {DFT Studies of 8p, 6p-Electrocyclizations of Benzooctatetraenes and Benzodecapentaenes}, keyword = {Pericyclic reactions, electrocyclization, octatetraenes, reaction mechanism, quantum-chemical calculations}, publisher = {Nova Science Publishers}, publisherplace = {New York} }