Pregled bibliografske jedinice broj: 738164
DFT Study of Guaiazulene
DFT Study of Guaiazulene // Kongres hemičara i tehnologa Bosne i Hercegovine sa međunarodnim učešćem
Sarajevo: Prirodno-matematički fakultet Sarajevo, 2014. str. 134-134 (poster, nije recenziran, sažetak, znanstveni)
CROSBI ID: 738164 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
DFT Study of Guaiazulene
Autori
Špirtović-Halilović, Selma ; Salihović, Mirsada ; Osmanović, Amar ; Veljović, Elma ; Trifunović, Snežana ; Roca, Sunčica ; Ašimović, Zilha ; Završnik, Davorka
Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni
Izvornik
Kongres hemičara i tehnologa Bosne i Hercegovine sa međunarodnim učešćem
/ - Sarajevo : Prirodno-matematički fakultet Sarajevo, 2014, 134-134
Skup
Kongres hemičara i tehnologa Bosne i Hercegovine sa međunarodnim učešćem
Mjesto i datum
Sarajevo, Bosna i Hercegovina, 10.10.2014. - 12.10.2014
Vrsta sudjelovanja
Poster
Vrsta recenzije
Nije recenziran
Ključne riječi
Guaiazulene ; Chemical reactivity descriptors
Sažetak
Quantum mechanics provides the mathematical apparatus for determining numerous properties of chemical systems, whereas computer programs carry out the necessary calculations. Guaiazulene is starting compound in many reactions for obtaining azulene derivatives with significant pharmacological activity. Calculations for guaiazulene were done using software Spartan 10. The guaiazulene molecule was optimized by B3LYP/6-31G* method. Chemical hardness, total energy, electronic chemical potential and electrophilicity were calculated and used to predict relative stability and reactivity of guaiazulene. Results of DFT study showed that guaiazulene possess good reactivity and behaves as nucleophile. These results were in good accordance with former experimental research about this compound.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
Napomena
Zbornik je ovbjavljen u: Bulletin of the Chemists and Technologists of Bosnia and Herzegovina, 2014., special issue
