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 of Azahelicenes
CARONNA, Tullio;FONTANA, Francesca;NATALI SORA, Isabella
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.File allegato/i alla scheda:
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12_molecules-17-00463-s001[1]_supplementary mat.pdf
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