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.
MeSH terms
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Algorithms
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Alkalies / chemistry
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Aza Compounds / chemical synthesis
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Aza Compounds / chemistry*
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Computer Simulation
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Coordination Complexes / chemical synthesis
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Coordination Complexes / chemistry*
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Crystallization
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Crystallography, X-Ray
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Hydrogen Bonding
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Models, Chemical*
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Molecular Conformation
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Polycyclic Compounds / chemical synthesis
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Polycyclic Compounds / chemistry*
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Quantum Theory
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Spectrometry, Mass, Electrospray Ionization
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Transition Elements / chemistry*
Substances
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Alkalies
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Aza Compounds
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Coordination Complexes
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Polycyclic Compounds
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Transition Elements
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helicenes