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,* email, 2, 2,3, 2 and 1
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)
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.
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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