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光谱学与光谱分析 2016年第S1期36卷 85-86页

作者： YAN Zhi-wei YANG He-li ZHANG Pu-dun Analysis & Test Center Beijing University of Chemical Technology

A series of soy protein isolate(SPI)films plasticized by glycerol(Gly)were studied using attenuated total reflectance-Fourier transform infrared spectroscopy(ATR/FTIR).Perturbation-correlation movingwindow two-dimensional(PCMW2D)and two-dimensional correlation(2DCOS)analyses were applied to the amideⅠband and thus the hydrogen bond interaction between SPI and Gly was systematically *** Gly concentrations were in the range 0~35%,the hydrogen bond amongβ-sheets was replaced by the one between SPI chain and Gly molecule,which caused these protein chains being changed toα-***,the transformation ofβ-sheet toα-helix was saturated and both of them tend to change to random coil when Gly concentrations were in the range 35%~60%.

关键词： Two-dimensional correlation infrared spectroscopy Soy protein isolate Glycerol hydrogen bond interaction

Liquid crystalline texture and hydrogen bond on the thermal conductivities of intrinsic thermal conductive polymer films

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Journal of Materials Science & Technology 2021年第23期82卷 250-256页

作者： Ying Li Changdan Gong Chenggong Li Kunpeng Ruan Chao Liu Huan Liu Junwei Gu College of Material Science and Engineering Xi’an University of Science and TechnologyXi’an710054China Shaanxi Key Laboratory of Macromolecular Science and Technology School of Chemistry and Chemical EngineeringNorthwestern Polytechnical UniversityXi’an 710072China Research&Development Institute of Northwestern Polytechnical University in ShenzhenShenzhen518057China School of Materials Science and Engineering Henan University of Science and TechnologyLuoyang471023China

Polymer-dispersed liquid crystal(PDLC)films comprising polyvinyl alcohol(PVA)and liquid crystal monomer(LCM)were successfully obtained by the method of solution casting&thermal *** was distributed orderly in PVA matrix by hydrogen bond interaction,to form PVA-LCM interpe net rating-layered *** the mass fraction of LCM was up to 35 wt%,the corresponding in-plane thermal conductivity coefficient(λ//)of PDLC film was significantly increased to 1.41 W m^(-1)K^(-1),about 10.8 times that of neat PVA(0.13 W m^(-1)K^(-1)).High intrinsicλ//values of PDLC films were mainly attributed to the formed microscopic-ordered structures from ordered stacking of LCM,ordered arrangement of PVA chains,and their hydrogen bond *** work would offer a new way to design and prepare novel intrinsic high thermal conductive polymers.

关键词： Liquid crystal monomer(LCM) Polyvinyl alcohol(PVA) Intrinsic high thermal conductivity hydrogen bond interaction

Machine learning with active pharmaceutical ingredient/polymer interaction mechanism:Prediction for complex phase behaviors of pharmaceuticals and formulations

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Chinese Journal of Chemical Engineering 2024年第2期66卷 263-272页

作者： Kai Ge Yiping Huang Yuanhui Ji Jiangsu Province Hi-Tech Key Laboratory for Biomedical Research School of Chemistry and Chemical EngineeringSoutheast UniversityNanjing 211189China

The high throughput prediction of the thermodynamic phase behavior of active pharmaceutical ingredients(APIs)with pharmaceutically relevant excipients remains a major scientific challenge in the screening of pharmaceutical *** this work,a developed machine-learning model efficiently predicts the solubility of APIs in polymers by learning the phase equilibrium principle and using a few molecular *** the few-shot learning framework,thermodynamic theory(perturbed-chain statistical associating fluid theory)was used for data augmentation,and computational chemistry was applied for molecular descriptors'*** results showed that the developed machine-learning model can predict the API-polymer phase diagram accurately,broaden the solubility data of APIs in polymers,and reproduce the relationship between API solubility and the interaction mechanisms between API and polymer successfully,which provided efficient guidance for the development of pharmaceutical formulations.

关键词： Multi-task machine learning Density functional theory hydrogen bond interaction Miscibility Solubility

A Novel Mononuclear Copper(Ⅱ) Complex:Crystal Structure and DNA Cleavage Ability

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Chinese Journal of Structural Chemistry 2011年第3期30卷 312-317页

作者：周红李木子潘志权黄齐茂胡学雷 Key Laboratory for Green Chemical Process of Ministry of Education Wuhan Institute of Technology

The reaction of N-tosylatirdine with 1,2-diaminopropane in dry benzene solution yields an intermediate H2L, N,N,N＇,N＇-tetrakis（2-（p-tolylsulfonyl）aminoethyl） propane-1,2-diamine. The mononuclear copper（Ⅱ） complex, [CuLH2O]·H2O, was synthesized by the reaction between the intermediate and copper（Ⅱ） in absolute methanol. The complex has been characterized by IR, UV-vis and X-ray diffraction technology, and its crystal crystallizes in the orthorhombic system, space group Pbca with a = 15.589（1）, b = 21.897（2）, c = 27.645（2） A, V = 9436.4（1）A^3, Dc = 1.352 g/cm^3, Z = 8, Mr = 960.68, F（000） = 4040, μ（MoKa） = 0.698 mm-1, S = 0.98, R = 0.0537 and wR = 0.1180 for 5804 observed reflections （I 〉 2σ（I））. In the crystal structure, a one-dimensional chain is formed by abundant hydrogen bond interactions. The interaction of the complex with DNA was monitored using agarose gel electrophoresis. The result shows that the complex can transform the supercoiled to nicked and liner forms, and has a concentration-dependent cleavage activity.

关键词： mononuclear copper(Ⅱ) complex hydrogen bond interaction DNA cleavageactivity