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

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

1, 2, 2, 1,* , 2, 2,3, 2 and 1
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 which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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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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