Pregled bibliografske jedinice broj: 806985
Comparison of DFT Methods for the Investigation of the Reduction Mechanisms of Aromatic Nitro- and Nitroso Compounds
Comparison of DFT Methods for the Investigation of the Reduction Mechanisms of Aromatic Nitro- and Nitroso Compounds // Croatica chemica acta, 89 (2016), 1; 31-35 doi:10.5562/cca2681 (podatak o recenziji nije dostupan, prethodno priopćenje, znanstveni)
CROSBI ID: 806985 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Comparison of DFT Methods for the Investigation of the Reduction Mechanisms of Aromatic Nitro- and Nitroso Compounds
Autori
Tomin, Marko ; Rončević, Igor ; Mihalić, Zlatko
Izvornik
Croatica chemica acta (0011-1643) 89
(2016), 1;
31-35
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, prethodno priopćenje, znanstveni
Ključne riječi
aromatic nitro compounds ; reduction mechanism ; DFT calculations ; solvation
Sažetak
The main goal of this paper is to find an adequate level of theory for the computational investigation of the reduction mechanisms of aromatic nitro- and nitroso compounds. To this end, five standard reduction potentials of nitro- and nitrosobenzene in three different solvents and four pKa values of species involved in the mechanism were compared with the values calculated at different DFT and CBS-X levels of theory. Out of fourteen tested functionals, five showed good linear correlation between calculated and experimental ΔrG° values. However, at all explored levels of theory, the calculated ΔrG° values systematically deviate from the experimental ones, indicating the necessity of better description of solvation effects for charged species, possibly via a cluster-continuum approach.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
POVEZANOST RADA
Projekti:
HRZZ-IP-2013-11-7444 - Organske molekule u kondenziranoj fazi: međudjelovanja i modeliranje (ORGMOL) (Vančik, Hrvoj, HRZZ - 2013-11) ( CroRIS)
Ustanove:
Prirodoslovno-matematički fakultet, Matematički odjel, Zagreb,
Institut "Ruđer Bošković", Zagreb,
Prirodoslovno-matematički fakultet, Zagreb
