Pregled bibliografske jedinice broj: 722596
Cyclopropenimine as a hydrogen bond acceptor— towards the strongest non-phosphorus superbases
Cyclopropenimine as a hydrogen bond acceptor— towards the strongest non-phosphorus superbases // Tetrahedron, 70 (2014), 45; 8571-8576 doi:10.1016/j.tet.2014.09.068 (međunarodna recenzija, članak, znanstveni)
CROSBI ID: 722596 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Cyclopropenimine as a hydrogen bond acceptor— towards the strongest non-phosphorus superbases
Autori
Barić, Danijela ; Dragičević, Ivan ; Kovačević, Borislav
Izvornik
Tetrahedron (0040-4020) 70
(2014), 45;
8571-8576
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
Organic superbase ; Hydrogen bonds ; DFT calculations ; Proton affinity ; pKa
Sažetak
Utilizing dialkylamino cyclopropenimines as hydrogen bond acceptors in tri-substituted guanidines and cyclopropenimines, we computationally designed the most basic superbases possessing intramolecular hydrogen bonds (IHB-superbases) so far. The values of proton affinity in the gas phase range between 296.6 and 306 kcal mol−1, with estimated pKa values in acetonitrile between 35.5 and 39.7. The obtained PAs of five new IHB-superbases surpass the basicity of the paradigmatic P4-tBu Schwesinger phosphazene, whereas pKa values come close to that of P4-tBu. None of the designed superbases contain phosphorus, which puts them among few most basic non-phosphorus superbases desiged so far.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
POVEZANOST RADA
Projekti:
098-0982933-2937 - Računalno proučavanje strukture i funkcije proteina (Smith, David Matthew, MZOS ) ( CroRIS)
Ustanove:
Institut "Ruđer Bošković", Zagreb
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
