Quantum Mechanics Calculations, Basicity and Crystal Structure The Route to Transition Metal Complexes of Azahelicenes 英文参考文献.docVIP

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Quantum Mechanics Calculations, Basicity and Crystal Structure The Route to Transition Metal Complexes of Azahelicenes 英文参考文献.doc

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Quantum Mechanics Calculations, Basicity and Crystal Structure The Route to Transition Metal Complexes of Azahelicenes 英文参考文献

Molecules 2012, 17, 463-479; doi:10.3390/moleculeOPEN ACCESS molecules ISSN 1420-3049 /journal/molecules 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,*, 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; E-Mail: francesca.fontana@unibg.it; Tel.: +39-035-205-2322; Fax: +39-035-205-2077. Received: 13 December 2011; in revised form: 22 December 2011 / Accepted: 23 December 2011 / Published: 5 January 2012 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 1. Introduction Azahelicenes [1,2] constitute a class of heteroaromatic molecules whose properties represent promising features for several prospective applications in fields as diverse as optoelectronics [3], catalysis, sensors [4] and more. This is related on the one hand to their extended conjugated system, which imparts them large conductivity and polarizability, with high-order susceptibility term, and as a Molecule