Zakharov, Anton S. and Krutin, Danil V. and Mosalyov, Pavel O. and Tupikina, Elena Yu. and Antonov, Alexander S. and Tolstoy, Peter M. and Mulloyarova, Valeriya V. (2024) Phosphine selenides: versatile NMR probes for analyzing hydrogen OH⋯Se and halogen I⋯Se bonds. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 26 (37). pp. 24488-24497. ISSN 1463-9076, 1463-9084
Full text not available from this repository. (Request a copy)Abstract
Nuclear magnetic resonance (NMR) spectroscopy is a powerful tool for studying the structure and dynamics of various non-covalent interactions. However, often spectral parameters that are applicable for estimation of parameters of one type of non-covalent interaction will be inapplicable for another. Therefore, researchers are compelled to use spectral parameters that are specifically tailored to the type of non-covalent interaction being studied. This complexity makes it difficult to compare different types of non-covalent interactions with each other and, consequently, to establish a strict unified classification for them. This pioneering study proposes to use phosphine selenides as universal probes for investigating hydrogen and halogen bonding in solution. The study was carried out using the example of triethylphosphine selenide Et3PSe complexes with hydrogen bonds of Se & ctdot;HO type and R3PSe (where R: Me, Et, n-Bu, t-Bu and Ph) with halogen bonds of Se & ctdot;X type (where X: I and Br) in solution. The presence of non-covalent interactions was confirmed experimentally by means of 1H, 31P and 77Se NMR, as well as by quantum chemical calculation methods (optimization: PW6B95-D3/def2-QZVP; NMR: B97-2/pcsSeg-2). Hydrogen and halogen bonding detection by delta Se and coupling constant JPSe. Phosphine selenides as universal NMR probes in the study of non-covalent interactions.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | CHEMICAL-SHIFTS; DISSOCIATION-CONSTANTS; BASIS-SETS; SOLVENT; ACID; GEOMETRIES; COMPLEXES; PHENOLS; ISOTOPE; DESIGN; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Organische Chemie > Arbeitskreis Prof. Dr. Ruth Gschwind |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 07 Oct 2025 09:58 |
| Last Modified: | 07 Oct 2025 09:58 |
| URI: | https://pred.uni-regensburg.de/id/eprint/64392 |
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