Pregled bibliografske jedinice broj: 118929
A Combined Ab Initio and Density Functional Study of the Electronic Structure of Thymine and 2-Thiothymine Radicals
A Combined Ab Initio and Density Functional Study of the Electronic Structure of Thymine and 2-Thiothymine Radicals // Collection of Czechoslovak chemical communications, 68 (2003), 12; 2322-2334 (međunarodna recenzija, članak, znanstveni)
CROSBI ID: 118929 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
A Combined Ab Initio and Density Functional Study of the Electronic Structure of Thymine and 2-Thiothymine Radicals
Autori
Vianello, Robert ; Maksić, Zvonimir B.
Izvornik
Collection of Czechoslovak chemical communications (0010-0765) 68
(2003), 12;
2322-2334
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
nucleic acid bases; thymine; 2-thiothymine; spin-density; ionization potentials
Sažetak
The electronic and energetic properties of thymine (1) and 2-thiothymine (2) and their neutral and positively charged radicals are considered by a combined ab initio and density functional theory approach. It is conclusively shown that ionization of 1 and 2 greatly facilitates deprotonation of the formed radical cations thus making the proton transfer between charged and neutral species thermodynamically favourable. The adiabatic ionization potential of 1 and 2 are analysed. It appears that ADIP(1) is larger than ADIP(2) by 10 kcal/mol, because of greater stability of HOMO of the former. It is also shown beyond any doubt that the spin-density in neutral and cationic radical of 2 is almost exclusively placed on the s-3p AO of sulphur. In contrast, the spin-density of radicals of 1 is distributed over their pi-network.
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
