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Synthesis, crystal structure and theoretical calculation of di-n-butyltin (IV) carboxylate based on m-nitrobenzaldehyde oxime acetic acid
Journal of Molecular Structure ( IF 4.0 ) Pub Date : 2022-07-05 , DOI: 10.1016/j.molstruc.2022.133664
Yunzuo Cui , He Wang , Jiajun Wang , Chuanbi Li , Chunling Liu

Reaction between m-nitrobenzaldehyde oxime acetic acid (HL) and di-n-butyltin oxide yield the complex {[(C4H9)2Sn(3-NO2-PhCH=N-OCH2COO)]2O}2. The crystal structure and elemental composition of the polymer were studied by elemental analysis, X-ray single crystal diffraction, infrared spectroscopy and NMR (1H and 13C). Analysis shows that Sn atoms inside and outside the ring have different coordination modes. The molecules of the complex form a 1D chain structure through the interaction of the hydrogen bond C (8)-H(8B)···O(9). The 1D chains linked by C(2)-H(2A)···O(6) and C(11)-H(11A)···O(2) hydrogen bonds further linked into 2D layered structure. Additionally, the PXRD, TG, Hirshfeld surface analysis, quantum chemistry calculations and luminescent property of the complex were investigated. The quantum chemistry calculations were performed with the Gaussian 09 program.



中文翻译:

基于间硝基苯甲醛肟乙酸的二正丁基锡(IV)羧酸盐的合成、晶体结构及理论计算

间硝基苯甲醛肟乙酸 (HL) 与二丁基氧化锡反应生成配合物 {[(C 4 H 9 ) 2 Sn (3-NO 2 -PhCH=N-OCH 2 COO)] 2 O} 2 . 通过元素分析、X射线单晶衍射、红外光谱和核磁共振( 1 H 和13C)。分析表明,环内外的Sn原子具有不同的配位方式。配合物分子通过氢键C(8)-H(8B)···O(9)的相互作用形成一维链结构。由C(2)-H(2A)···O(6) 和C(11)-H(11A)···O(2) 氢键连接的一维链进一步连接成二维层状结构。此外,还研究了配合物的PXRD、TG、Hirshfeld表面分析、量子化学计算和发光性质。使用 Gaussian 09 程序进行量子化学计算。

更新日期:2022-07-05
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