Synthesis,structure, luminescent property and theoretical studies of 4-chloro-2,6-bis[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenol

Li-Zhipeng Tang; Feng Tao; Mei-Ling Cheng; Qi Liu

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Synthesis,structure, luminescent property and theoretical studies of 4-chloro-2,6-bis[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenol

机译：4-氯-2,6-双[（3,5-二甲基-1H-吡唑-1-基）甲基]苯酚的合成，结构，发光性质及理论研究

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4-Chloro-2,6-bis[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenol has been synthesised and characterised, including by single-crystal X-ray diffraction. The benzene ring system is planar and makes dihedral angles of 88.90°(0.14) and 59.84°(0.11) with two pyrazole rings, respectively, and the two pyrazole rings are arranged trans to each other with the dihedral angles 87.22°(0.15), The luminescent property of the title compound was investigated, The molecular structure of the title compound has been optimised by density functional theory with B3LYP/6-31G {d, p) level, the optimised geometer parameters and vibrational frequencies are consistent with the experiment data.

机译：合成并表征了4-氯-2,6-双[（3,5-二甲基-1H-吡唑-1-基）甲基]苯酚，包括通过单晶X射线衍射。苯环系统是平面的，与两个吡唑环分别形成88.90°（0.14）和59.84°（0.11）的二面角，并且两个吡唑环以二面角87.22°（0.15）相互交错排列，研究了标题化合物的发光性能，采用B3LYP / 6-31G（d，p）能级，通过密度泛函理论优化了标题化合物的分子结构，优化的几何参数和振动频率与实验数据相符。。

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《Journal of chemical research: reviews and research papers from all branches of chemistry》 |2014年第9期|共4页
作者
Li-Zhipeng Tang; Feng Tao; Mei-Ling Cheng; Qi Liu;
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正文语种 eng
中图分类化学;
关键词
synthesis; crystal structure; density tunctional theory calculation; luminescent property;

机译：合成;晶体结构;密度标准理论计算;发光性质;

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2. Pd(II)-N-heterocyclic carbene complexes of 2,6-bis{N-methyl-(imidazolium/ benzimidazolium)}pyrazinechloride: Synthesis, structure, catalysis and theoretical studies [J] . Roymahapatra G., Giri S., Danopoulos A.A., Inorganica Chimica Acta . 2012,第Null期

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Synthesis,structure, luminescent property and theoretical studies of 4-chloro-2,6-bis[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenol

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