期刊
ANALYTICAL CHEMISTRY
卷 94, 期 4, 页码 2348-2355出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.analchem.1c05209
关键词
-
资金
- NSFC [21875143, 21001009, 51373003, 11735002]
- Innovation of Instrumentation and Key Techniques Foundation of Peking University [7101500246/001, 7101500253/011]
- State Key Laboratory of Nuclear Physics and Technology, Peking University [NPT2020KFY14]
- High-Performance Computing Platform of Peking University
- [104]
A novel spectral analysis approach is proposed to retrieve the spectrum of a supramolecular complex. The approach involves constructing a two-dimensional asynchronous spectrum and using a genetic algorithm to obtain a heuristic spectrum of the complex. The results suggest that this approach provides a new insight into studying various intermolecular interactions.
A supramolecular complex may be formed by two solutes via a weak intermolecular interaction in a solution. The spectrum of the complex is often inundated by the spectra of the solutes that are not involved in the intermolecular interaction. Herein, a novel spectral analysis approach is proposed to retrieve the spectrum of the supramolecular complex. First, a two-dimensional (2D) asynchronous spectrum is constructed. Then, a genetic algorithm is used to obtain a heuristic spectrum of the supramolecular complex. The heuristic spectrum is a linear combination of the spectrum of the complex and the spectrum of a solute. The coefficients of the linear combination are then obtained, according to which the equilibrium constants are invariant among the sample solutions used to construct the 2D asynchronous spectrum. We have applied the approach to a supramolecular system formed by benzene and I-2. In the analysis, several binding models are evaluated, and a benzene molecule interacting with two iodine molecules via halogen bonding turns out to be the only possible model. Hence, the characteristic band of the benzene/I-2 supramolecular complex around 1819 cm(-1) in the Fourier transform infrared (FTIR) spectrum and the corresponding equilibrium constant are obtained. The above results indicate that the novel approach provides a chance to get new insight into various intermolecular interactions studied by spectroscopy.
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