The ring-current model for the pentalene molecule has been constructed by ab initio techniques. The current density vector field has been used to obtain magnetic shielding density maps for the different protons. It is shown that the paramagnetic flow of the pi electrons causes an increase of the out-plane component of proton shielding tensors, that is overall shielding. Distant portions of the it flow also shield carbon nuclei.
The ring-current model of the paratropic pentalene molecule / Ig, Cuesta; Ligabue, Andrea; AS de, Meras; Lazzeretti, Paolo. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - STAMPA. - 401:1-3(2005), pp. 282-287. [10.1016/j.cplett.2004.11.058]
The ring-current model of the paratropic pentalene molecule
LIGABUE, Andrea;LAZZERETTI, Paolo
2005
Abstract
The ring-current model for the pentalene molecule has been constructed by ab initio techniques. The current density vector field has been used to obtain magnetic shielding density maps for the different protons. It is shown that the paramagnetic flow of the pi electrons causes an increase of the out-plane component of proton shielding tensors, that is overall shielding. Distant portions of the it flow also shield carbon nuclei.
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