Shenderovich, Ilya G. and Denisov, Gleb S. (2021) Modeling of the Response of Hydrogen Bond Properties on an External Electric Field: Geometry, NMR Chemical Shift, Spin-Spin Scalar Coupling. MOLECULES, 26 (16): 4967. ISSN , 1420-3049
Full text not available from this repository. (Request a copy)Abstract
The response of the geometric and NMR properties of molecular systems to an external electric field has been studied theoretically in a wide field range. It has been shown that this adduct under field approach can be used to model the geometric and spectral changes experienced by molecular systems in polar media if the system in question has one and only one bond, the polarizability of which significantly exceeds the polarizability of other bonds. If this requirement is met, then it becomes possible to model even extreme cases, for example, proton dissociation in hydrogen halides. This requirement is fulfilled for many complexes with one hydrogen bond. For such complexes, this approach can be used to facilitate a detailed analysis of spectral changes associated with geometric changes in the hydrogen bond. For example, in hydrogen-bonded complexes of isocyanide C equivalent to N-15-(HMIDLINE)-H-1 HORIZONTAL ELLIPSISX, (1)J((NH)-N-15-H-1) depends exclusively on the N-H distance, while delta(N-15) is also slightly influenced by the nature of X.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | NUCLEAR-MAGNETIC-RESONANCE; PROTON-BOUND HOMODIMERS; AB-INITIO; GAS-PHASE; HALOGEN BONDS; COMPLEXES; ACID; PYRIDINE; ENERGY; DERIVATIVES; cyanide; hydrogen bonding; non-covalent interactions; NMR; dissociation; 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: | 05 Sep 2022 08:55 |
| Last Modified: | 05 Sep 2022 08:55 |
| URI: | https://pred.uni-regensburg.de/id/eprint/46627 |
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