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 |
| Sumario: | 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′. |
|---|