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A DFT study of endocyclic allenes: unprecedentedly superbasic hydrocarbons

Antol, Ivana; Margetić, Davor (2016) A DFT study of endocyclic allenes: unprecedentedly superbasic hydrocarbons. New journal of chemistry, 40 (10). pp. 8191-8193. ISSN 1144-0546

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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.

Item Type: Article
Uncontrolled Keywords: Superbases ; tropylium cation ; DFT calculations
Subjects: NATURAL SCIENCES > Chemistry
Divisions: Division of Organic Chemistry and Biochemistry
Project titleProject leaderProject codeProject type
Organski i bioorganski procesi u osnovnom i elektronski pobuđenim stanjima-Mirjana Maksić098-0982933-2920MZOS
Host-guest međudjelovanja u policikličkim sustavima-Davor Margetić098-0982933-3218MZOS
Depositing User: Davor Margetić
Date Deposited: 17 May 2017 14:30
DOI: 10.1039/C6NJ00623J

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