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Revitalizing the concept of bond order through delocalization measures in real space
Ab initio quantum chemistry is an independent source of information supplying an ever widening group of experimental chemists. However, bridging the gap between these ab initio data and chemical insight remains a challenge. In particular, there is a need for a bond order index that characterizes nov...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Royal Society of Chemistry
2018
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6049528/ https://www.ncbi.nlm.nih.gov/pubmed/30061983 http://dx.doi.org/10.1039/c8sc01338a |
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author | Outeiral, Carlos Vincent, Mark A. Martín Pendás, Ángel Popelier, Paul L. A. |
author_facet | Outeiral, Carlos Vincent, Mark A. Martín Pendás, Ángel Popelier, Paul L. A. |
author_sort | Outeiral, Carlos |
collection | PubMed |
description | Ab initio quantum chemistry is an independent source of information supplying an ever widening group of experimental chemists. However, bridging the gap between these ab initio data and chemical insight remains a challenge. In particular, there is a need for a bond order index that characterizes novel bonding patterns in a reliable manner, while recovering the familiar effects occurring in well-known bonds. In this article, through a large body of calculations, we show how the delocalization index derived from Quantum Chemical Topology (QCT) serves as such a bond order. This index is defined in a parameter-free, intuitive and consistent manner, and with little qualitative dependency on the level of theory used. The delocalization index is also able to detect the subtler bonding effects that underpin most practical organic and inorganic chemistry. We explore and connect the properties of this index and open the door for its extensive usage in the understanding and discovery of novel chemistry. |
format | Online Article Text |
id | pubmed-6049528 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | Royal Society of Chemistry |
record_format | MEDLINE/PubMed |
spelling | pubmed-60495282018-07-30 Revitalizing the concept of bond order through delocalization measures in real space Outeiral, Carlos Vincent, Mark A. Martín Pendás, Ángel Popelier, Paul L. A. Chem Sci Chemistry Ab initio quantum chemistry is an independent source of information supplying an ever widening group of experimental chemists. However, bridging the gap between these ab initio data and chemical insight remains a challenge. In particular, there is a need for a bond order index that characterizes novel bonding patterns in a reliable manner, while recovering the familiar effects occurring in well-known bonds. In this article, through a large body of calculations, we show how the delocalization index derived from Quantum Chemical Topology (QCT) serves as such a bond order. This index is defined in a parameter-free, intuitive and consistent manner, and with little qualitative dependency on the level of theory used. The delocalization index is also able to detect the subtler bonding effects that underpin most practical organic and inorganic chemistry. We explore and connect the properties of this index and open the door for its extensive usage in the understanding and discovery of novel chemistry. Royal Society of Chemistry 2018-06-13 /pmc/articles/PMC6049528/ /pubmed/30061983 http://dx.doi.org/10.1039/c8sc01338a Text en This journal is © The Royal Society of Chemistry 2018 https://creativecommons.org/licenses/by-nc/3.0/This article is freely available. This article is licensed under a Creative Commons Attribution Non Commercial 3.0 Unported Licence (CC BY-NC 3.0) |
spellingShingle | Chemistry Outeiral, Carlos Vincent, Mark A. Martín Pendás, Ángel Popelier, Paul L. A. Revitalizing the concept of bond order through delocalization measures in real space |
title | Revitalizing the concept of bond order through delocalization measures in real space
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title_full | Revitalizing the concept of bond order through delocalization measures in real space
|
title_fullStr | Revitalizing the concept of bond order through delocalization measures in real space
|
title_full_unstemmed | Revitalizing the concept of bond order through delocalization measures in real space
|
title_short | Revitalizing the concept of bond order through delocalization measures in real space
|
title_sort | revitalizing the concept of bond order through delocalization measures in real space |
topic | Chemistry |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6049528/ https://www.ncbi.nlm.nih.gov/pubmed/30061983 http://dx.doi.org/10.1039/c8sc01338a |
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