Current density maps, magnetizability, and nuclear magnetic shielding tensors of bis-heteropentalenes. I. Di-hydro-pyrrolo–pyrrole isomers

Magnetic susceptibility and nuclear magnetic shielding at the nuclei of bis-heteropentalenes formed by two pyrrole units ([2,3−b], [3,2−b], [3,4−b], and [3,4−c] isomers) have been evaluated by a series of different approximations and a large Gaussian basis set. An ab initio model of magnetic field i...

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Veröffentlicht in:	The Journal of chemical physics 2003-09, Vol.119 (11), p.5518-5526
Hauptverfasser:	Garcı́a Cuesta, I., Soriano Jartı́n, R., Sánchez de Merás, A., Lazzeretti, P.
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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