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 induced current density was obtained for four isomeric systems, showing that strong diamagnetic flow takes place within the pi electrons. The pi currents are responsible for exalted magnetic anisotropy and proton deshielding. The theoretical findings are used to assess a diatropicity scale for these molecules.

Current density maps, magnetizability, and nuclear magnetic shielding tensors of bis-heteropentalenes. I. Di-hydro-pyrrolo-pyrrole isomers / I., Garcia Cuesta; R., Soriano Jartin; A., Sanchez De Meras; Lazzeretti, Paolo. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 119:11(2003), pp. 5518-5526. [10.1063/1.1599337]

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

LAZZERETTI, Paolo
2003

Abstract

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 induced current density was obtained for four isomeric systems, showing that strong diamagnetic flow takes place within the pi electrons. The pi currents are responsible for exalted magnetic anisotropy and proton deshielding. The theoretical findings are used to assess a diatropicity scale for these molecules.
2003
119
11
5518
5526
Current density maps, magnetizability, and nuclear magnetic shielding tensors of bis-heteropentalenes. I. Di-hydro-pyrrolo-pyrrole isomers / I., Garcia Cuesta; R., Soriano Jartin; A., Sanchez De Meras; Lazzeretti, Paolo. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 119:11(2003), pp. 5518-5526. [10.1063/1.1599337]
I., Garcia Cuesta; R., Soriano Jartin; A., Sanchez De Meras; Lazzeretti, Paolo
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/18064
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