期刊
MOLECULES
卷 26, 期 16, 页码 -出版社
MDPI
DOI: 10.3390/molecules26164967
关键词
cyanide; hydrogen bonding; non-covalent interactions; NMR; dissociation; scalar coupling; DFT; GIAO
资金
- Russian Foundation of Basic Research [20-03-00231]
Theoretical study of molecular systems response to an external electric field in a wide range shows that the adduct under field approach can model geometric and spectral changes in polar media if a system has one bond with significantly higher polarizability. This approach can even model extreme cases like proton dissociation in hydrogen halides, and is fulfilled for many complexes with one hydrogen bond.
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.
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