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Quantum Mechanics Calculations, Basicity and Crystal Structure: The Route to Transition Metal Complexes of Azahelicenes

Author(s): Tullio Caronna | Franca Castiglione | Antonino Famulari | Francesca Fontana | Luciana Malpezzi | Andrea Mele | Daniele Mendola | Isabella Natali Sora

Journal: Molecules
ISSN 1420-3049

Volume: 17;
Issue: 1;
Start page: 463;
Date: 2012;
Original page

Keywords: azahelicenes | DFT calculations | crystal structures | N-methylation | transition metal complexes

Quantum mechanics density functional calculations provided gas-phase electron distributions and proton affinities for several mono- and diaza[5]helicenes; computational results, together with experimental data concerning crystal structures and propensity to methylation of the nitrogen atom(s), provide a basis for designing azahelicene complexes with transition metal ions.
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