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Structure-based rational design, synthesis, crystal structure, DFT and molecular docking of 1,4-benzene dicarboxamide isomers with application as hardeners

机译:基于结构的合理设计,合成,晶体结构,DFT和分子对接1,4-苯二羧酸异构体作为固化剂

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摘要

N,N-Di-n-propyl (nPA) and N,N-di-iso-propyl 1,4-benzene dicarboxamides (iPA), two structural isomers, have been successfully synthesized through aminolysis of poly(ethylene) terephthalate (PET) waste under catalyst free and ambient conditions. The compounds were characterized by elemental analysis, UV-visible spectroscopy, FTIR, H-1-NMR, C-13-NMR, mass spectrometry, Raman spectroscopy and SEM/EDX analysis. Single crystals of the isomers were grown in dimethylsulfoxide (DMSO) and analyzed through single crystal XRD to gain insight into the crystal structure of the compounds (bond lengths and bond angles). An ab initio Density Functional Theory (DFT) study has been executed at B3LYP (Becke's three parameter functional and Lee-Yang-Parr functional) using the 6-31G basis set to investigate the physical parameters and for theoretical calculation of crystal structures. The vibrational frequencies were optimized by DFT and were found to be in close agreement with the experimental vibrational frequencies. The isomers crystallize in triclinic systems and the bond lengths and bond angles obtained from DFT calculations were in agreement with single crystal experimental data. The thermal characteristics of the derivatives were studied through TGA/DTA and DSC. The antimicrobial activity of the two isomers was assessed through molecular docking study with target proteins sterol 14 -demethylase and glucosamine-6-phosphate synthase. In order to validate isomers as hardeners for epoxy systems, curing kinetic parameters were determined based on the isothermal method using the DSC823(e) kinetic software.
机译:N,N-Di-N-丙基(NPA)和N,N-二异丙基1,4-苯二甲酰胺(IPA),通过聚(乙烯)对苯二甲酸盐(PET)成功地合成了两个结构异构体(PET) )在催化剂和环境条件下的废物。通过元素分析的化合物进行了表征,UV-可见光谱,FTIR,H-1-NMR,C-13-NMR,质谱法,拉曼光谱和SEM / EDX分析。异构体的单晶在二甲基硫氧化物(DMSO)中生长,并通过单晶XRD分析,深入了解化合物的晶体结构(粘合长度和键角)。 AB Initio密度泛函理论(DFT)研究已经在B3LYP(BECKE的三个参数功能和Lee-Yang-Parr功能)中执行了使用6-31G基础集来研究物理参数和晶体结构的理论计算。振动频率由DFT进行优化,发现与实验振动频率密切一致。异构体结晶在三斜晶系系统和键长和键角从DFT计算获得的刚与单晶的实验数据一致。通过TGA / DTA和DSC研究衍生物的热特性。通过用靶蛋白甾醇14-甲基酶和葡糖胺-6-磷酸合酶进行分子对接研究评估两种异构体的抗微生物活性。为了验证异构体作为环氧系统的硬化剂,基于使用DSC823(E)动力学软件的等温法测定固化动力学参数。

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  • 来源
    《New Journal of Chemistry》 |2019年第21期|共12页
  • 作者单位

    Chaudhary Charan Singh Univ Dept Chem Meerut 250004 Uttar Pradesh India;

    Chaudhary Charan Singh Univ Dept Chem Meerut 250004 Uttar Pradesh India;

    Chaudhary Charan Singh Univ Dept Chem Meerut 250004 Uttar Pradesh India;

    Chaudhary Charan Singh Univ Dept Chem Meerut 250004 Uttar Pradesh India;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 化学;
  • 关键词

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