Literature DB >> 15200336

Are ring currents still useful to rationalize the benzene proton magnetic shielding?

Rosario G Viglione1, Riccardo Zanasi, Paolo Lazzeretti.   

Abstract

[structure: see text] The conventional interpretation of proton NMR chemical shifts is supported by large basis set ab initio quantum mechanical calculations. The benzene protons are predicted to lie within the deshielding zone defined in terms of the out-of-plane magnetic shielding domain. However, ring currents by themselves are not sufficient to account quantitatively for the observed benzene proton downfield chemical shift. sigma-Electron contributions must also be taken into account. The conventional explanation for the ethyne proton chemical shift is valid.

Entities:  

Year:  2004        PMID: 15200336     DOI: 10.1021/ol049200w

Source DB:  PubMed          Journal:  Org Lett        ISSN: 1523-7052            Impact factor:   6.005


  3 in total

1.  A MP2 and DFT study of the aromatic character of polyphosphaphospholes. Is the pyramidality the only factor to take into consideration?

Authors:  Daniela Josa; Angeles Peña-Gallego; Jesús Rodríguez-Otero; Enrique M Cabaleiro-Lago
Journal:  J Mol Model       Date:  2010-09-02       Impact factor: 1.810

2.  Aromatic character of heptafulvene and its complexes with halogen atoms.

Authors:  Tadeusz M Krygowski; Wojciech P Oziminski; Michał K Cyrański
Journal:  J Mol Model       Date:  2011-10-19       Impact factor: 1.810

3.  Disentangling the Contributions to the Proton Magnetic Shielding in Carbon Nanohoops and Nanobelts: Evidence for a Paratropic Belt-Current.

Authors:  Francesco F Summa; Guglielmo Monaco; Lawrence T Scott; Riccardo Zanasi
Journal:  J Phys Chem Lett       Date:  2020-08-26       Impact factor: 6.475

  3 in total

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