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Synthesis and characterization of 2,2'-(pyridine-2,6-diyl)bis(1H-benzo[d]imidazol-3-ium) 2,4,6-trimethylbenzenesulfonate chloride by experimental and theoretical methods.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy ( IF 4.3 ) Pub Date : 2014-05-16 , DOI: 10.1016/j.saa.2014.04.148 Namık Özdemir 1 , Osman Dayan 2 , Melek Tercan Yavaşoğlu 2 , Bekir Çetinkaya 3
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy ( IF 4.3 ) Pub Date : 2014-05-16 , DOI: 10.1016/j.saa.2014.04.148 Namık Özdemir 1 , Osman Dayan 2 , Melek Tercan Yavaşoğlu 2 , Bekir Çetinkaya 3
Affiliation
The title molecular salt (2), 2,2'-(pyridine-2,6-diyl)bis(1H-benzo[d]imidazol-3-ium) 2,4,6-trimethylbenzenesulfonate chloride (C19H15N5(2+)·C9H11O3S(-)·Cl(-)), was synthesized unexpectedly from the reaction of 2,6-bis(benzimidazol-2-yl)pyridine (1) with 2-mesitylenesulfonyl chloride. Spectroscopic techniques (FT-IR, NMR and UV-vis.) were used to characterize compounds 1 and 2. Solid-state structure of compound 2 was identified by X-ray crystallography. Theoretical characterization of the spectroscopic properties of compounds 1 and 2 was achieved using the density functional theory (DFT) method with the 6-311G(d,p) basis set, and the results were checked against the experimental data. Electronic absorption spectra of the compounds have also been obtained.
中文翻译:
通过实验和理论方法合成和表征2,2'-(吡啶-2,6-二基)双(1H-苯并[d]咪唑-3-基)2,4,6-三甲基苯磺酸氯。
标题分子盐(2),2,2'-(吡啶-2,6-二甲基)双(1H-苯并[d]咪唑-3-鎓)2,4,6-三甲基苯磺酸氯(C19H15N5(2+) ·2,6-双(苯并咪唑-2-基)吡啶(1)与2-亚甲基磺酰氯的反应意外地合成了·C9H11O3S(-)·Cl(-)。使用光谱技术(FT-IR,NMR和UV-vis。)表征化合物1和2。通过X射线晶体学鉴定化合物2的固态结构。使用6-311G(d,p)基组的密度泛函理论(DFT)方法,对化合物1和2的光谱性质进行了理论表征,并将结果与实验数据进行了对比。还获得了化合物的电子吸收光谱。
更新日期:2019-11-01
中文翻译:
通过实验和理论方法合成和表征2,2'-(吡啶-2,6-二基)双(1H-苯并[d]咪唑-3-基)2,4,6-三甲基苯磺酸氯。
标题分子盐(2),2,2'-(吡啶-2,6-二甲基)双(1H-苯并[d]咪唑-3-鎓)2,4,6-三甲基苯磺酸氯(C19H15N5(2+) ·2,6-双(苯并咪唑-2-基)吡啶(1)与2-亚甲基磺酰氯的反应意外地合成了·C9H11O3S(-)·Cl(-)。使用光谱技术(FT-IR,NMR和UV-vis。)表征化合物1和2。通过X射线晶体学鉴定化合物2的固态结构。使用6-311G(d,p)基组的密度泛函理论(DFT)方法,对化合物1和2的光谱性质进行了理论表征,并将结果与实验数据进行了对比。还获得了化合物的电子吸收光谱。