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

Tullio Caronna 1 , Franca Castiglione 2 , Antonino Famulari 2 , Francesca Fontana 1,* email, Luciana Malpezzi 2 , Andrea Mele 2,3 , Daniele Mendola 2  and Isabella Natali Sora 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; in revised form: 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

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MDPI and ACS Style

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.

AMA Style

Caronna T, Castiglione F, Famulari A, Fontana F, Malpezzi L, Mele A, Mendola D, Sora IN. Quantum Mechanics Calculations, Basicity and Crystal Structure: The Route to Transition Metal Complexes of Azahelicenes. Molecules. 2012; 17(1):463-479.

Chicago/Turabian Style

Caronna, Tullio; Castiglione, Franca; Famulari, Antonino; Fontana, Francesca; Malpezzi, Luciana; Mele, Andrea; Mendola, Daniele; Sora, Isabella Natali. 2012. "Quantum Mechanics Calculations, Basicity and Crystal Structure: The Route to Transition Metal Complexes of Azahelicenes." Molecules 17, no. 1: 463-479.

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