Cargando…
Norcorrole as a Delocalized, Antiaromatic System
Nickel norcorrole provides an unusual example of a molecule that is strongly antiaromatic according to the magnetic criterion, but which exhibits, according to high-quality DFT calculations, a symmetric, delocalized structure with no difference in bond length between adjacent C(meso)-C(α) bonds. A f...
Autores principales: | , , |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2019
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6425022/ https://www.ncbi.nlm.nih.gov/pubmed/30890733 http://dx.doi.org/10.1038/s41598-019-39972-y |
_version_ | 1783404767347736576 |
---|---|
author | Conradie, Jeanet Foroutan-Nejad, Cina Ghosh, Abhik |
author_facet | Conradie, Jeanet Foroutan-Nejad, Cina Ghosh, Abhik |
author_sort | Conradie, Jeanet |
collection | PubMed |
description | Nickel norcorrole provides an unusual example of a molecule that is strongly antiaromatic according to the magnetic criterion, but which exhibits, according to high-quality DFT calculations, a symmetric, delocalized structure with no difference in bond length between adjacent C(meso)-C(α) bonds. A fragment molecular orbital analysis suggests that these discordant observations are a manifestation of the high stability of the dipyrrin fragments, which retain their electronic and structural integrity even as part of the norcorrole ring system. |
format | Online Article Text |
id | pubmed-6425022 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | Nature Publishing Group UK |
record_format | MEDLINE/PubMed |
spelling | pubmed-64250222019-03-27 Norcorrole as a Delocalized, Antiaromatic System Conradie, Jeanet Foroutan-Nejad, Cina Ghosh, Abhik Sci Rep Article Nickel norcorrole provides an unusual example of a molecule that is strongly antiaromatic according to the magnetic criterion, but which exhibits, according to high-quality DFT calculations, a symmetric, delocalized structure with no difference in bond length between adjacent C(meso)-C(α) bonds. A fragment molecular orbital analysis suggests that these discordant observations are a manifestation of the high stability of the dipyrrin fragments, which retain their electronic and structural integrity even as part of the norcorrole ring system. Nature Publishing Group UK 2019-03-19 /pmc/articles/PMC6425022/ /pubmed/30890733 http://dx.doi.org/10.1038/s41598-019-39972-y Text en © The Author(s) 2019 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/. |
spellingShingle | Article Conradie, Jeanet Foroutan-Nejad, Cina Ghosh, Abhik Norcorrole as a Delocalized, Antiaromatic System |
title | Norcorrole as a Delocalized, Antiaromatic System |
title_full | Norcorrole as a Delocalized, Antiaromatic System |
title_fullStr | Norcorrole as a Delocalized, Antiaromatic System |
title_full_unstemmed | Norcorrole as a Delocalized, Antiaromatic System |
title_short | Norcorrole as a Delocalized, Antiaromatic System |
title_sort | norcorrole as a delocalized, antiaromatic system |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6425022/ https://www.ncbi.nlm.nih.gov/pubmed/30890733 http://dx.doi.org/10.1038/s41598-019-39972-y |
work_keys_str_mv | AT conradiejeanet norcorroleasadelocalizedantiaromaticsystem AT foroutannejadcina norcorroleasadelocalizedantiaromaticsystem AT ghoshabhik norcorroleasadelocalizedantiaromaticsystem |