Pregled bibliografske jedinice broj: 1648
On the Mechanism of HOONO to HONO_2 Conversion
On the Mechanism of HOONO to HONO_2 Conversion // Nitric oxide, 1 (1997), 6; 494-501 (međunarodna recenzija, članak, znanstveni)
CROSBI ID: 1648 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
On the Mechanism of HOONO to HONO_2 Conversion
Autori
Juršić, Branko ; Klasinc, Leo ; Pečur, Snježana ; Pryor, W.A.
Izvornik
Nitric oxide (1089-8603) 1
(1997), 6;
494-501
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
quantum chemical calculations; density functional theory; optimization of transition states; solvation effects; reaction mechanisms; gas-phase conversion; peroxinitrous acid; nitric acid
Sažetak
We have conducted an examination (using Density Functional Theory) of possible transition states (TS) that could lead to HNO_3 from peroxynitrous acid (HOONO) and 1-2 water molecules.We find no TS with free energies in the range of 20 kcal/mol, i.e. near the experimental value in solution. The implications for the mechanism of conversion of HOONO to nitrate are discussed.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
Citiraj ovu publikaciju:
Časopis indeksira:
- Current Contents Connect (CCC)
- Web of Science Core Collection (WoSCC)
- Science Citation Index Expanded (SCI-EXP)
- SCI-EXP, SSCI i/ili A&HCI
- Scopus
- MEDLINE
