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.

Quantum mechanics calculations, basicity and crystal structure: the route to transition metal complexes with azahelicenes

CARONNA, TULLIO;CASTIGLIONE, FRANCA;FAMULARI, ANTONINO;FONTANA, FRANCESCA;MALPEZZI, LUCIANA;MELE, ANDREA;MENDOLA, DANIELE;
2012-01-01

Abstract

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.
2012
azahelicenes; DFT calculations; crystal structures; N-methylation; transition metal complexes
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11311/637914
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