4.7 Article

Structures and spectroscopic properties of low-energy candidate structures for toluene-(H2O)n (n=1-10) clusters

期刊

JOURNAL OF MOLECULAR LIQUIDS
卷 326, 期 -, 页码 -

出版社

ELSEVIER
DOI: 10.1016/j.molliq.2020.115213

关键词

Toluene-H2On(n=1-10); Weak interaction; Spectroscopic; Electron density

资金

  1. National Natural Sciences Foundation of China [21876071]

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In this study, the dynamic behavior, geometric structure, electron density parameters, and infrared spectra for toluene-water systems were investigated using molecular dynamics simulation, quantum chemistry calculation, and wavefunction analysis. The results showed that toluene molecules can easily form multiple H-bonds with water molecules, with primary contributions to stabilization coming from H-W...pi and O-W...H-T interactions.
In this study, the dynamic behavior, geometric structure, electron density parameters and infrared spectra for toluene(T)-water(W) systems were calculated using molecular dynamics simulation, quantum chemistry calculation and wavefunction analysis. Dynamic simulations demonstrate that there are three interaction ways, H-w...pi(T), H-w...C-T and O-w...C-T, in TW system, and due to these interactions, each toluene can form 5 similar to 10H-bonds with water molecules, indicating that the toluene are easy to form H-bonds with H2O particularly at low temperature, while high temperature is harmful for that. Analyses of the TWn(n=1-10) cluster by quantum chemistry calculations and wavefunction analysis indicate that H-W...pi(T) is primarily responsible for the stabilization of TWna (n=1-2), while O-W...H-T is primarily responsible for the stabilization of TWna (n=3-10). In addition, H-w...pi(T), H-w...C-T and O-w...C-T show the dispersion and electrostatic nature. Furthermore, the degeneracy and delocalization of free OH and donor O-H modes are changed due to the formation of H-w...pi(T), H-w...C-T and O-w...C-T. The results displayed here have potential application prospects for the development of molecular recognition systems involving aromatic interactions. (C) 2020 Elsevier B.V. All rights reserved.

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