Pregled bibliografske jedinice broj: 836602
A DFT study of endocyclic allenes: unprecedentedly superbasic hydrocarbons
A DFT study of endocyclic allenes: unprecedentedly superbasic hydrocarbons // New journal of chemistry, 40 (2016), 8191-8193 doi:10.1039/C6NJ00623J (međunarodna recenzija, članak, znanstveni)
CROSBI ID: 836602 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
A DFT study of endocyclic allenes: unprecedentedly superbasic hydrocarbons
Autori
Antol, Ivana ; Margetić, Davor
Izvornik
New journal of chemistry (1144-0546) 40
(2016);
8191-8193
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
Superbases ; tropylium cation ; DFT calculations
Sažetak
Density functional theory (DFT) calculations using the B3LYP, M05-2X and M06-2X functionals were employed in the study of basicity of allenes incorporated in seven-membered rings. These highly unstable species upon protonation give thermodynamically very stable tropylium cations, which are the origin of their extremely high basicity. An endocyclic allene → tropylium cation sequence was used for the design of novel hydrocarbon superbases, with calculated gas phase proton affinities exceeding well above 300 kcal mol−1.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
POVEZANOST RADA
Projekti:
098-0982933-2920 - Organski i bioorganski procesi u osnovnom i elektronski pobuđenim stanjima (Maksić, Mirjana, MZOS ) ( CroRIS)
098-0982933-3218 - Host-guest međudjelovanja u policikličkim sustavima (Margetić, Davor, 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)
- Arts & Humanities Citation Index (A&HCI)
- SCI-EXP, SSCI i/ili A&HCI
- Scopus
