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Pregled bibliografske jedinice broj: 836602

A DFT study of endocyclic allenes: unprecedentedly superbasic hydrocarbons


Antol, Ivana; Margetić, Davor
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)


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


Projekt / tema
098-0982933-2920 - Organski i bioorganski procesi u osnovnom i elektronski pobuđenim stanjima (Mirjana Maksić, )
098-0982933-3218 - 'Host-guest' međudjelovanja u policikličkim sustavima (Davor Margetić, )

Ustanove
Institut "Ruđer Bošković", Zagreb

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


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