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Parametrizing the spatial dependence of 1H NMR chemical shifts in .pi.-stacked molecular fragments
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SYSNO ASEP 0533631 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Parametrizing the spatial dependence of 1H NMR chemical shifts in .pi.-stacked molecular fragments Author(s) Czernek, Jiří (UMCH-V) RID
Brus, Jiří (UMCH-V) RID, ORCIDArticle number 7908 Source Title International Journal of Molecular Sciences. - : MDPI
Roč. 21, č. 21 (2020), s. 1-13Number of pages 13 s. Language eng - English Country CH - Switzerland Keywords noncovalent interactions ; proton NMR ; intermolecular stacking Subject RIV CF - Physical ; Theoretical Chemistry OECD category Physical chemistry R&D Projects LTAUSA18011 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) Research Infrastructure e-INFRA CZ - 90140 - CESNET, zájmové sdružení právnických osob Method of publishing Open access Institutional support UMCH-V - RVO:61389013 UT WOS 000588987700001 EID SCOPUS 85094608439 DOI 10.3390/ijms21217908 Annotation Most recently a renewed interest in several areas has arisen in factors governing the 1H NMR chemical shift (1H CS) of protons in aromatic systems. Therefore, it is important to describe how 1H CS values are affected by π-stacking intermolecular interactions. The parametrization of radial and angular dependences of the 1H CS is proposed, which is based on conventional gauge-independent atomic orbital (GIAO) calculations of explicit molecular fragments. Such a parametrization is exemplified for a benzene dimer with intermonomer vertical and horizontal distances which are in the range of values often found in crystals of organic compounds. Results obtained by the GIAO calculations combined with B3LYP and MP2 methods were compared, and revealed qualitatively the same trends in the 1H CS data. The parametrization was found to be quantitatively correct for the T-shaped benzene dimers, and its limitations were discussed. Parametrized 1H CS surfaces should become useful for providing additional restraints in the search of site-specific information through an analysis of structurally induced 1H CS changes. Workplace Institute of Macromolecular Chemistry Contact Eva Čechová, cechova@imc.cas.cz ; Tel.: 296 809 358 Year of Publishing 2021 Electronic address https://www.mdpi.com/1422-0067/21/21/7908
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