Efficient prediction of nucleus independent chemical shifts for polycyclic aromatic hydrocarbons
| العنوان: | Efficient prediction of nucleus independent chemical shifts for polycyclic aromatic hydrocarbons |
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| المؤلفون: | Chris J. Pickard, Dimitrios Kilymis, Albert P. Bartók, Céline Merlet, Alexander C. Forse |
| المساهمون: | Centre interuniversitaire de recherche et d'ingenierie des matériaux (CIRIMAT), Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie du CNRS (INC), Réseau sur le stockage électrochimique de l'énergie (RS2E), Université de Picardie Jules Verne (UPJV)-Institut de Chimie du CNRS (INC)-Aix Marseille Université (AMU)-Université de Pau et des Pays de l'Adour (UPPA)-Université de Nantes (UN)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS)-Sorbonne Université (SU)-Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Collège de France (CdF (institution))-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP ), Université Grenoble Alpes (UGA)-Université Grenoble Alpes (UGA)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM), STFC Rutherford Appleton Laboratory (RAL), Science and Technology Facilities Council (STFC), University of Warwick [Coventry], Department of Materials Science and Metallurgy [Cambridge University] (DMSM), University of Cambridge [UK] (CAM), Tohoku University [Sendai], Department of Chemistry [Cambridge, UK], Department of Chemistry [Berkeley], University of California [Berkeley], University of California-University of California, Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT), Université de Nantes (UN)-Aix Marseille Université (AMU)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Collège de France (CdF (institution))-Université de Picardie Jules Verne (UPJV)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université de Pau et des Pays de l'Adour (UPPA)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP ), Université Grenoble Alpes (UGA)-Université Grenoble Alpes (UGA), University of California [Berkeley] (UC Berkeley), University of California (UC)-University of California (UC), Pickard, Christopher [0000-0002-9684-5432], Forse, Alexander [0000-0001-9592-9821], Apollo - University of Cambridge Repository, Centre National de la Recherche Scientifique - CNRS (FRANCE), Collège de France (FRANCE), Ecole Nationale Supérieure de Chimie de Paris - ENSCP (FRANCE), Ecole Nationale Supérieure de Chimie de Montpellier - ENSCM (FRANCE), Institut National Polytechnique de Toulouse - Toulouse INP (FRANCE), Institut polytechnique de Grenoble (FRANCE), Sorbonne Université (FRANCE), University of Cambridge (UNITED KINGDOM), Université Toulouse III - Paul Sabatier - UT3 (FRANCE), Université de Nantes (FRANCE), Université de Picardie Jules Verne (FRANCE), University of Warwick (UNITED KINGDOM), Science and Technology Facilities Council - STFC (UNITED KINGDOM), Tohoku University (JAPAN), University of California - UC Berkeley (USA), Université de Pau et des Pays de l'Adour - UPPA (FRANCE), Université de Grenoble (FRANCE), Université de Haute Alsace - UHA (FRANCE), Université de Montpellier (FRANCE) |
| المصدر: | Physical Chemistry Chemical Physics Physical Chemistry Chemical Physics, Royal Society of Chemistry, In press, ⟨10.1039/D0CP01705A⟩ Physical Chemistry Chemical Physics, In press, ⟨10.1039/D0CP01705A⟩ |
| سنة النشر: | 2020 |
| مصطلحات موضوعية: | Energie électrique, Materials science, Nuclear Magnetic Resonance (NMR), Matériaux, Complex system, General Physics and Astronomy, FOS: Physical sciences, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, law.invention, law, Physics - Chemical Physics, Molecule, QD, Physical and Theoretical Chemistry, Chemical Physics (physics.chem-ph), Condensed Matter - Materials Science, Graphene, Chemical shift, Materials Science (cond-mat.mtrl-sci), Carbon-13 NMR, 021001 nanoscience & nanotechnology, 0104 chemical sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Dipole, Polycyclic aromatic hydrocarbons (PAHs), Chemical physics, Density functional theory, 0210 nano-technology, Order of magnitude |
| الوصف: | International audience; Nuclear Magnetic Resonance (NMR) is one of the most powerful experimental techniques to characterize the structure of molecules and confined liquids. Nevertheless, the complexity of the systems under investigation usually requires complementary computational studies to interpret the NMR results. In this work we focus on polycyclic aromatic hydrocarbons (PAHs), an important class of organic molecules which have been commonly used as simple analogues for the spectroscopic properties of more complex systems, such as porous disordered carbons. We use Density Functional Theory (DFT) to calculate 13C chemical shifts and Nucleus Independent Chemical Shifts (NICS) for 34 PAHs. The results show a clear molecular size dependence of the two quantities, as well as the convergence of the 13C NMR shifts towards the values observed for graphene. We then present two computationally cheap models for the prediction of NICS in simple PAHs. We show that while a simple dipolar model fails to produce accurate values, a perturbative tight-binding approach can be successfully applied for the prediction of NICS in this series of molecules, including some non-planar ones containing 5-and 7-membered rings. This model, one to two orders of magnitudes faster than DFT calculations, is very promising and can be further refined in order to study more complex systems. |
| وصف الملف: | application/pdf |
| تدمد: | 1463-9084 1463-9076 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::22a8a002cc5f2e27fe4fdf359ccce743 https://pubmed.ncbi.nlm.nih.gov/32537616 |
| حقوق: | OPEN |
| رقم الأكسشن: | edsair.doi.dedup.....22a8a002cc5f2e27fe4fdf359ccce743 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 14639084 14639076 |
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