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Molecules 2012, 17(1), 463-479; https://doi.org/10.3390/molecules17010463

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

1
INSTM R.U. and Dipartimento di Ingegneria Industriale, Università di Bergamo, viale Marconi 5, 24044 Dalmine BG, Italy
2
Dipartimento di Chimica, Materiali e Ingegneria Chimica G.Natta, Politecnico di Milano, via Mancinelli 7, 20123 Milano MI, Italy
3
CNR-ICRM Istituto di Chimica del Riconoscimento Molecolare, via L. Mancinelli 7, 20131 Milano MI, Italy
*
Author to whom correspondence should be addressed.
Received: 13 December 2011 / Revised: 22 December 2011 / Accepted: 23 December 2011 / Published: 5 January 2012
(This article belongs to the Special Issue Heterocycles)
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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.
Keywords: azahelicenes; DFT calculations; crystal structures; N-methylation; transition metal complexes azahelicenes; DFT calculations; crystal structures; N-methylation; transition metal complexes
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Caronna, T.; Castiglione, F.; Famulari, A.; Fontana, F.; Malpezzi, L.; Mele, A.; Mendola, D.; Sora, I.N. Quantum Mechanics Calculations, Basicity and Crystal Structure: The Route to Transition Metal Complexes of Azahelicenes. Molecules 2012, 17, 463-479.

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