Linking the Interatomic Exchange-Correlation Energy to Experimental J‑Coupling Constants
The main aim of the current work is to find an experimental connection to the interatomic exchange-correlation energy as defined by the energy decomposition method Interacting Quantum Atoms (IQA). A suitable candidate as (essentially) experimental quantity is the nuclear magnetic resonance (NMR) J-c...
| Autores: | , |
|---|---|
| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2023 |
| País: | España |
| Institución: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repositorio: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:digital.csic.es:10261/286870 |
| Acceso en línea: | http://hdl.handle.net/10261/286870 |
| Access Level: | acceso abierto |
| Palabra clave: | http://metadata.un.org/sdg/3 http://metadata.un.org/sdg/4 http://metadata.un.org/sdg/5 http://metadata.un.org/sdg/6 http://metadata.un.org/sdg/7 http://metadata.un.org/sdg/8 http://metadata.un.org/sdg/9 http://metadata.un.org/sdg/10 http://metadata.un.org/sdg/11 http://metadata.un.org/sdg/12 http://metadata.un.org/sdg/13 http://metadata.un.org/sdg/14 Ensure healthy lives and promote well-being for all at all ages Ensure inclusive and equitable quality education and promote lifelong learning opportunities for all Achieve gender equality and empower all women and girls Ensure availability and sustainable management of water and sanitation for all Ensure access to affordable, reliable, sustainable and modern energy for all Promote sustained, inclusive and sustainable economic growth, full and productive employment and decent work for all Build resilient infrastructure, promote inclusive and sustainable industrialization and foster innovation Reduce inequality within and among countries Make cities and human settlements inclusive, safe, resilient and sustainable Ensure sustainable consumption and production patterns Take urgent action to combat climate change and its impacts Conserve and sustainably use the oceans, seas and marine resources for sustainable development Protect, restore and promote sustainable use of terrestrial ecosystems, sustainably manage forests, combat desertification, and halt and reverse land degradation and halt biodiversity loss |
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Linking the Interatomic Exchange-Correlation Energy to Experimental J‑Coupling ConstantsAlkorta, IbonPopelier, Paul L. A.http://metadata.un.org/sdg/3http://metadata.un.org/sdg/4http://metadata.un.org/sdg/5http://metadata.un.org/sdg/6http://metadata.un.org/sdg/7http://metadata.un.org/sdg/8http://metadata.un.org/sdg/9http://metadata.un.org/sdg/10http://metadata.un.org/sdg/11http://metadata.un.org/sdg/12http://metadata.un.org/sdg/13http://metadata.un.org/sdg/14Ensure healthy lives and promote well-being for all at all agesEnsure inclusive and equitable quality education and promote lifelong learning opportunities for allAchieve gender equality and empower all women and girlsEnsure availability and sustainable management of water and sanitation for allEnsure access to affordable, reliable, sustainable and modern energy for allPromote sustained, inclusive and sustainable economic growth, full and productive employment and decent work for allBuild resilient infrastructure, promote inclusive and sustainable industrialization and foster innovationReduce inequality within and among countriesMake cities and human settlements inclusive, safe, resilient and sustainableEnsure sustainable consumption and production patternsTake urgent action to combat climate change and its impactsConserve and sustainably use the oceans, seas and marine resources for sustainable developmentProtect, restore and promote sustainable use of terrestrial ecosystems, sustainably manage forests, combat desertification, and halt and reverse land degradation and halt biodiversity lossThe main aim of the current work is to find an experimental connection to the interatomic exchange-correlation energy as defined by the energy decomposition method Interacting Quantum Atoms (IQA). A suitable candidate as (essentially) experimental quantity is the nuclear magnetic resonance (NMR) J-coupling constant denoted 3J(H,H′), which a number of previous studies showed to correlate well with QTAIM’s delocalization index (DI), which is essentially a bond order. Inspired by Karplus equations, here, we investigate correlations between 3J(H,H′) and a relevant dihedral angle in six simple initial compounds of the shape H3C-YHn (Y = C, N, O, Si, P, and S), N- methylacetamide (as prototype of the peptide bond), and five peptide-capped amino acids (Gly, Ala, Val, Ile, and Leu) because of the protein direction of the force field FFLUX. In conclusion, except for methanol, the inter-hydrogen exchange-correlation energy Vxc(H,H′) makes the best contact with experiment, through 3J(H,H′), when multiplied with the internuclear distance RHH′.This work was carried out with financial support from the Ministerio de Ciencia, Innovación y Universidades (PID2021- 125207NB-C32) and Comunidad de Madrid (P2018/EMT- 4329 AIRTEC-CM). Gratitude is due to the CTI (CSIC) for their continued computational support. P.L.A.P. acknowledges the EPSRC for funding through the award of an Established Career Fellowship (grant EP/K005472).Peer reviewedACS PublicationsMinisterio de Ciencia, Innovación y Universidades (España)Comunidad de MadridConsejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202320232023info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/286870reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Ingléshttps://doi.org/10.1021/acs.jpca.2c07693Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/2868702026-05-22T06:33:51Z |
| dc.title.none.fl_str_mv |
Linking the Interatomic Exchange-Correlation Energy to Experimental J‑Coupling Constants |
| title |
Linking the Interatomic Exchange-Correlation Energy to Experimental J‑Coupling Constants |
| spellingShingle |
Linking the Interatomic Exchange-Correlation Energy to Experimental J‑Coupling Constants Alkorta, Ibon http://metadata.un.org/sdg/3 http://metadata.un.org/sdg/4 http://metadata.un.org/sdg/5 http://metadata.un.org/sdg/6 http://metadata.un.org/sdg/7 http://metadata.un.org/sdg/8 http://metadata.un.org/sdg/9 http://metadata.un.org/sdg/10 http://metadata.un.org/sdg/11 http://metadata.un.org/sdg/12 http://metadata.un.org/sdg/13 http://metadata.un.org/sdg/14 Ensure healthy lives and promote well-being for all at all ages Ensure inclusive and equitable quality education and promote lifelong learning opportunities for all Achieve gender equality and empower all women and girls Ensure availability and sustainable management of water and sanitation for all Ensure access to affordable, reliable, sustainable and modern energy for all Promote sustained, inclusive and sustainable economic growth, full and productive employment and decent work for all Build resilient infrastructure, promote inclusive and sustainable industrialization and foster innovation Reduce inequality within and among countries Make cities and human settlements inclusive, safe, resilient and sustainable Ensure sustainable consumption and production patterns Take urgent action to combat climate change and its impacts Conserve and sustainably use the oceans, seas and marine resources for sustainable development Protect, restore and promote sustainable use of terrestrial ecosystems, sustainably manage forests, combat desertification, and halt and reverse land degradation and halt biodiversity loss |
| title_short |
Linking the Interatomic Exchange-Correlation Energy to Experimental J‑Coupling Constants |
| title_full |
Linking the Interatomic Exchange-Correlation Energy to Experimental J‑Coupling Constants |
| title_fullStr |
Linking the Interatomic Exchange-Correlation Energy to Experimental J‑Coupling Constants |
| title_full_unstemmed |
Linking the Interatomic Exchange-Correlation Energy to Experimental J‑Coupling Constants |
| title_sort |
Linking the Interatomic Exchange-Correlation Energy to Experimental J‑Coupling Constants |
| dc.creator.none.fl_str_mv |
Alkorta, Ibon Popelier, Paul L. A. |
| author |
Alkorta, Ibon |
| author_facet |
Alkorta, Ibon Popelier, Paul L. A. |
| author_role |
author |
| author2 |
Popelier, Paul L. A. |
| author2_role |
author |
| dc.contributor.none.fl_str_mv |
Ministerio de Ciencia, Innovación y Universidades (España) Comunidad de Madrid Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72] |
| dc.subject.none.fl_str_mv |
http://metadata.un.org/sdg/3 http://metadata.un.org/sdg/4 http://metadata.un.org/sdg/5 http://metadata.un.org/sdg/6 http://metadata.un.org/sdg/7 http://metadata.un.org/sdg/8 http://metadata.un.org/sdg/9 http://metadata.un.org/sdg/10 http://metadata.un.org/sdg/11 http://metadata.un.org/sdg/12 http://metadata.un.org/sdg/13 http://metadata.un.org/sdg/14 Ensure healthy lives and promote well-being for all at all ages Ensure inclusive and equitable quality education and promote lifelong learning opportunities for all Achieve gender equality and empower all women and girls Ensure availability and sustainable management of water and sanitation for all Ensure access to affordable, reliable, sustainable and modern energy for all Promote sustained, inclusive and sustainable economic growth, full and productive employment and decent work for all Build resilient infrastructure, promote inclusive and sustainable industrialization and foster innovation Reduce inequality within and among countries Make cities and human settlements inclusive, safe, resilient and sustainable Ensure sustainable consumption and production patterns Take urgent action to combat climate change and its impacts Conserve and sustainably use the oceans, seas and marine resources for sustainable development Protect, restore and promote sustainable use of terrestrial ecosystems, sustainably manage forests, combat desertification, and halt and reverse land degradation and halt biodiversity loss |
| topic |
http://metadata.un.org/sdg/3 http://metadata.un.org/sdg/4 http://metadata.un.org/sdg/5 http://metadata.un.org/sdg/6 http://metadata.un.org/sdg/7 http://metadata.un.org/sdg/8 http://metadata.un.org/sdg/9 http://metadata.un.org/sdg/10 http://metadata.un.org/sdg/11 http://metadata.un.org/sdg/12 http://metadata.un.org/sdg/13 http://metadata.un.org/sdg/14 Ensure healthy lives and promote well-being for all at all ages Ensure inclusive and equitable quality education and promote lifelong learning opportunities for all Achieve gender equality and empower all women and girls Ensure availability and sustainable management of water and sanitation for all Ensure access to affordable, reliable, sustainable and modern energy for all Promote sustained, inclusive and sustainable economic growth, full and productive employment and decent work for all Build resilient infrastructure, promote inclusive and sustainable industrialization and foster innovation Reduce inequality within and among countries Make cities and human settlements inclusive, safe, resilient and sustainable Ensure sustainable consumption and production patterns Take urgent action to combat climate change and its impacts Conserve and sustainably use the oceans, seas and marine resources for sustainable development Protect, restore and promote sustainable use of terrestrial ecosystems, sustainably manage forests, combat desertification, and halt and reverse land degradation and halt biodiversity loss |
| description |
The main aim of the current work is to find an experimental connection to the interatomic exchange-correlation energy as defined by the energy decomposition method Interacting Quantum Atoms (IQA). A suitable candidate as (essentially) experimental quantity is the nuclear magnetic resonance (NMR) J-coupling constant denoted 3J(H,H′), which a number of previous studies showed to correlate well with QTAIM’s delocalization index (DI), which is essentially a bond order. Inspired by Karplus equations, here, we investigate correlations between 3J(H,H′) and a relevant dihedral angle in six simple initial compounds of the shape H3C-YHn (Y = C, N, O, Si, P, and S), N- methylacetamide (as prototype of the peptide bond), and five peptide-capped amino acids (Gly, Ala, Val, Ile, and Leu) because of the protein direction of the force field FFLUX. In conclusion, except for methanol, the inter-hydrogen exchange-correlation energy Vxc(H,H′) makes the best contact with experiment, through 3J(H,H′), when multiplied with the internuclear distance RHH′. |
| publishDate |
2023 |
| dc.date.none.fl_str_mv |
2023 2023 2023 |
| dc.type.none.fl_str_mv |
info:eu-repo/semantics/article http://purl.org/coar/resource_type/c_6501 Publisher's version info:eu-repo/semantics/publishedVersion |
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article |
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publishedVersion |
| dc.identifier.none.fl_str_mv |
http://hdl.handle.net/10261/286870 |
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http://hdl.handle.net/10261/286870 |
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Inglés |
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Inglés |
| dc.relation.none.fl_str_mv |
https://doi.org/10.1021/acs.jpca.2c07693 Sí |
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info:eu-repo/semantics/openAccess |
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openAccess |
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ACS Publications |
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ACS Publications |
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reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC instname:Consejo Superior de Investigaciones Científicas (CSIC) |
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Consejo Superior de Investigaciones Científicas (CSIC) |
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DIGITAL.CSIC. Repositorio Institucional del CSIC |
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DIGITAL.CSIC. Repositorio Institucional del CSIC |
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15,811543 |