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首页> 外文期刊>Journal of materials science >Synthesis, structural, spectral and optical studies of (4-methylphenyl) methanaminium bromide hemihydrate: a new semiorganic crystal for laser applications
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Synthesis, structural, spectral and optical studies of (4-methylphenyl) methanaminium bromide hemihydrate: a new semiorganic crystal for laser applications

机译：（4-甲基苯基）溴化甲烷铵半水合物的合成，结构，光谱和光学研究：用于激光应用的新型半有机晶体

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摘要

Semiorganic single crystals of (4-methylphenyl)methanaminium bromide hemihydrate (4MMBH) have been grown by reacting 4-methylbenzylamine (4MLBA) and hydrobromic acid in deionized water (1:1 molar ratio). Hydrobromic acid donates H+ cation to NH2 group of 4MLBA and protonates it. Single crystal X-ray diffraction analysis reveals that 4MMBH is isostructural with its chloride congener and crystallizes in monoclinic crystal system with centrosymmetric space group C-2/c. Intramolecular (C-HCg) and intermolecular (C-HBr, O-HBr, N-HBr, and N-HO) interactions were observed in the structure of the title crystal. These interactions shifts the NH, OH and CH stretching vibrations to lower frequency and their bending vibrations (-NH, -OH, -CH) to higher frequency when compared with pure 4MLBA vibrations. CH stretching vibration frequency is explained by difference in the bond length observed in the crystal structure. Also, the Br- vibration predicted through Raman spectral analysis ensures the association of bromide anion in the molecular structure. The molecular structural framework was established through C-13 and H-1 NMR spectral analysis. In H-1 NMR, the interaction of Br- with protonated NH3+ group causes the deshielding of NH3+ protons results in downfield shift and was observed at 8.211ppm and the same for pure 4MLBA is observed at 1.42ppm. C-HBr interaction shifts the carbon signal of CH2 towards downfield due to electronegative Br- which deshields CH2 group and the hydrogen bond associated with NH3+ group splits the signals as quartet. The lower cut off wavelength of 4MMBH was found to be 260nm and the crystal is transparent from 260 to 1100nm. The third order nonlinear susceptibility ((3)) value is found to be 3.15758x10(-5)esu and this is due to the inter and intramolecular interactions of hydrogen bond present in the crystal.
机译：通过使4-甲基苄胺（4MLBA）和氢溴酸在去离子水中（摩尔比为1：1）反应，已生长了（4-甲基苯基）甲基溴化铵半水合物（4MMBH）的半有机单晶。氢溴酸将H +阳离子提供给4MLBA的NH2基团并使其质子化。单晶X射线衍射分析表明，4MMBH与氯同系物是同构的，并且在具有中心对称空间群C-2 / c的单斜晶体系统中结晶。在标题晶体的结构中观察到分子内（C-HCg）和分子间（C-HBr，O-HBr，N-HBr和N-HO）相互作用。与纯4MLBA振动相比，这些相互作用将NH，OH和CH拉伸振动移至较低频率，并将其弯曲振动（-NH，-OH，-CH）移至较高频率。 CH拉伸振动频率通过在晶体结构中观察到的键长的差异来解释。此外，通过拉曼光谱分析预测的Br振动可确保分子结构中溴化物阴离子的缔合。通过C-13和H-1 NMR光谱分析建立了分子结构框架。在H-1 NMR中，Br-与质子化NH3 +的相互作用导致NH3 +质子的去屏蔽作用导致低场漂移，在8.211ppm处观察到，而在1.42ppm处观察到纯4MLBA的情况。 C-HBr相互作用将CH2的碳信号移向低磁场，这是由于带负电的Br-屏蔽了CH2基团，而与NH3 +基团相关的氢键将信号分裂为四重峰。发现4MMBH的下截止波长为260nm，并且晶体在260至1100nm之间是透明的。发现三阶非线性磁化率（（3））值为3.15758x10（-5）esu，这是由于晶体中存在氢键的分子间和分子内相互作用。

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  • 来源
    《Journal of materials science》 |2019年第7期|6947-6953|共7页
  • 作者

    Aarthi R.; Raja C. Ramachandra;

  • 作者单位

    Govt Arts Coll Autonomous, Kumbakonam 612002, Tamil Nadu, India;

    Govt Arts Coll Autonomous, Kumbakonam 612002, Tamil Nadu, India;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);
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