Shenderovich, Ilya G. and Denisov, Gleb S. (2021) NMR Properties of the Cyanide Anion, a Quasisymmetric Two-Faced Hydrogen Bonding Acceptor. SYMMETRY-BASEL, 13 (7): 1298. ISSN 2073-8994
Full text not available from this repository. (Request a copy)Abstract
The isotopically enriched cyanide anion, (C-13 equivalent to N-15)(-), has a great potential as the NMR probe of non-covalent interactions. However, hydrogen cyanide is highly toxic and can decompose explosively. It is therefore desirable to be able to theoretically estimate any valuable results of certain experiments in advance in order to carry out experimental studies only for the most suitable molecular systems. We report the effect of hydrogen bonding on NMR properties of N-15 equivalent to(CH)-C-13 center dot center dot center dot X and C-13 equivalent to(NH)-N-15 center dot center dot center dot X hydrogen bonding complexes in solution, where X = F-19, N-15, and O=P-31, calculated at the omega B97XD/def2tzvp and the polarizable continuum model (PCM) approximations. In many cases, the isotropic C-13 and N-15 chemical shieldings of the cyanide anion are not the most informative NMR properties of such complexes. Instead, the anisotropy of these chemical shieldings and the values of scalar coupling constants, including those across hydrogen bonds, can be used to characterize the geometry of such complexes in solids and solutions. (1)J((NC)-N-15-C-13) strongly correlates with the length of the N equivalent to C bond.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | SPIN COUPLING-CONSTANTS; PROTON-BOUND HOMODIMERS; NUCLEAR-MAGNETIC-RESONANCE; CHEMICAL-SHIFT TENSOR; X-RAY-DIFFRACTION; AB-INITIO; BASIS-SETS; N-15 NMR; HCN; COMPLEXES; cyanide; hydrogen bonding; non-covalent interactions; NMR; chemical shift anisotropy; scalar coupling; DFT; GIAO |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Organische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 17 Aug 2022 11:59 |
| Last Modified: | 17 Aug 2022 11:59 |
| URI: | https://pred.uni-regensburg.de/id/eprint/46638 |
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