Literature DB >> 26762574

Can the current density map topology be extracted from the nucleus independent chemical shifts?

Sofie Van Damme1, Guillaume Acke1, Remco W A Havenith2, Patrick Bultinck1.   

Abstract

Aromatic compounds are characterised by the presence of a ring current when in a magnetic field. As a consequence, current density maps are used to assess (the degree of) aromaticity of a compound. However, often a more discrete set of so-called Nucleus Independent Chemical Shift (NICS) values is used that is derived from the current density. It is shown here that there is no simple one-to-one relationship that allows reconstructing current density maps from only NICS-values. NICS values should therefore not be used as aromaticity indices without analysis of the ab initio computed current density map.

Year:  2016        PMID: 26762574     DOI: 10.1039/c5cp07170d

Source DB:  PubMed          Journal:  Phys Chem Chem Phys        ISSN: 1463-9076            Impact factor:   3.676


  6 in total

1.  Triplet state homoaromaticity: concept, computational validation and experimental relevance.

Authors:  Kjell Jorner; Burkhard O Jahn; Patrick Bultinck; Henrik Ottosson
Journal:  Chem Sci       Date:  2018-02-19       Impact factor: 9.825

2.  Triplet State Baird Aromaticity in Macrocycles: Scope, Limitations, and Complications.

Authors:  Rabia Ayub; Ouissam El Bakouri; Joshua R Smith; Kjell Jorner; Henrik Ottosson
Journal:  J Phys Chem A       Date:  2021-01-11       Impact factor: 2.781

3.  Bonding, Aromaticity and Isomerization of Furfuraldehyde through Off-Nucleus Isotropic Magnetic Shielding.

Authors:  Muntadar A H Al-Yassiri
Journal:  ChemistryOpen       Date:  2021-10       Impact factor: 2.630

4.  Which NICS method is most consistent with ring current analysis? Assessment in simple monocycles.

Authors:  R Báez-Grez; Lina Ruiz; R Pino-Rios; W Tiznado
Journal:  RSC Adv       Date:  2018-04-10       Impact factor: 4.036

5.  Visualisation of Chemical Shielding Tensors (VIST) to Elucidate Aromaticity and Antiaromaticity.

Authors:  Felix Plasser; Florian Glöcklhofer
Journal:  European J Org Chem       Date:  2021-05-05

6.  Structure-Property Relationships in Unsymmetric Bis(antiaromatics): Who Wins the Battle between Pentalene and Benzocyclobutadiene?†.

Authors:  Péter J Mayer; Ouissam El Bakouri; Tamás Holczbauer; Gergely F Samu; Csaba Janáky; Henrik Ottosson; Gábor London
Journal:  J Org Chem       Date:  2020-03-30       Impact factor: 4.354

  6 in total

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