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Base induced synthesis of 4H-1,4-benzothiazines and their computational studies

机译：基础诱导的4H-1,4-苯并噻嗪及其计算研究合成

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摘要

A one pot synthesis of 1,4-benzothiazines from 1,3-benzothiazolium cations and alpha-haloketones through ring expansion under ultrasonication was carried out by employing optimal 5% sodium hydroxide and characterization was done with the help of various spectroscopic techniques viz. NMR, IR and mass spectrometry. Single crystal X-ray diffraction and computational studies of (4-bromophenyl)(4-methyl-4H-benzo[b][1,4]thiazin-2-yl)methanone (3c) were also performed. Different concentrations of different bases (NaOH, Na2CO3, NaHCO3 solutions etc.) were used to obtain 1,4-benzothiazine derivatives. But, the best results were obtained with 5% NaOH solution (3.7 equivalents) for the synthesis of single product 1,4-benzothiazine derivatives while, with other concentrations, the reaction did not proceed to a single product. Quantum chemical calculations were done to find the optimized geometry and to correlate the experimental and calculated values of the bond parametres and C-13 NMR chemical shifts of the synthesized compound. The optimized geometry was obtained using density functional theory (DFT) with the basis set 6-31G(d). The theoretical values of the H-1 NMR chemical shifts were in agreement with the experimental values. The photophysical properties of some of the synthesized compounds were studied with the help of ultraviolet-visible and fluorescence spectroscopy.
机译：由1,3-苯并噻唑鎓阳离子和α-卤代酮通过在超声下扩环的1,4-苯并噻嗪一锅合成通过采用进行最佳5％氢氧化钠，并用各种光谱技术即的帮助下完成表征。 NMR，IR和质谱。单晶X射线衍射和（4-溴苯基）的计算研究（4-甲基-4H-苯并[b] [1,4]噻嗪-2-基）甲酮（3c）中也进行。不同浓度的不同的碱（氢氧化钠，碳酸钠，碳酸氢钠溶液等）的使用，以获得1,4-苯并噻嗪衍生物。但是，用5％NaOH溶液（3.7当量），用于单品1,4-苯并噻嗪衍生物的合成中获得的最好的结果，同时，与其他浓度下，反应不进行到一个单一的产品。量子化学计算被完成找到优化的几何形状和所合成的化合物的键参数应用和C-13 NMR化学位移的实验值和计算值相关。使用密度泛函理论（DFT）与基组6-31G（d），获得优化的几何形状。所述H-1 NMR化学位移的理论值在与实验值一致。一些合成的化合物的光物理性质进行了研究用紫外 - 可见光谱和荧光光谱的帮助。

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  • 来源
    《RSC Advances》 |2015年第97期|共7页
  • 作者

    Preet Simer; Cannoo Damanjt Singh;

  • 作者单位

    St Longowal Inst Engn &

    Technol Dept Chem Longowal 148106 India;

    St Longowal Inst Engn &

    Technol Dept Chem Longowal 148106 India;

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