作者单位
摘要
Department of Chemistry, College of Science, Taif University, P.O. Box 11099, Taif 21944, Saudi Arabia
Clidinium is a synthetic anticholinergic agent which has been shown in experimental and clinical studies to have an antispasmodic and antisecretory effect on the gastrointestinal tract. Inhibits the muscarinic effects of acetylcholine at neurotransmitter sites after parasympathetic ganglia. It is used to treat peptic ulcer disease and to help relieve stomach or stomach cramps or cramps due to abdominal cramps, diverticulitis, and irritable bowel syndrome. Mononuclear complexes of the manganese(Ⅱ), nickel(Ⅱ) and mercury(Ⅱ) with clidinium bromide drug (C22H26NO3) types [M(C22H25NO3)2(H2O)4] and [Hg(C22H25NO3)2(H2O)2] where M=Mn (Ⅱ) and Ni(Ⅱ), have been synthesized and characterized on the basis of elemental analysis, conductivity measurements, magnetic, electronic, 1H-NMR and infrared spectral studies. The complexes confirm to 1:2 stoichiometry and are non-electrolytes. The clidinium drug ligand (C22H26NO3) act as a deprotonated monovalent monodentate chelate coordinating through hydroxyl oxygen where IR spectral bands of clidinium bromide shows a band at 3 226 cm-1 assigned to the OH group stretching frequency, this band ν(O—H) stretching vibration motion is disappeared in case of the infrared spectra of the Mn(Ⅱ), Ni(Ⅱ), and Hg(Ⅱ) complexes suggesting the involvement of the oxygen atom of the deprotonated OH group of clidinium ligand in complexation. The band for the ν(C—O) of alcoholic group of clidinium that appears at 1 240 cm-1 has blue shifted after complexity, indicating the participation of the alcoholic group in the coordination . 1H NMR spectrum for clidinium bromide show a singlet peak at 3.65 ppm due to proton of OH group which isn’t observed in the spectrum of mercury(Ⅱ) complex referring to the deprotonation of OH group and participated in the complexation. Based on electronic spectra, IR spectra and magnetic moment measurements; six coordinated octahedral structures have been proposed for the manganese and nickel(Ⅱ) complexes, while mercury(Ⅱ) complex has a four coordinated geometry. Thermogravimetric analyses studies revealed the presence of coordinated water molecules. For instance the X-ray powder diffraction pattern and scanning electronic microscopy for the Hg(Ⅱ) complex deduced that it was isolated in nanostructured with crystallinity form.
Clidinium bromide Monovalent complex FTIR Electronic spectra XRD 
光谱学与光谱分析
2021, 41(10): 3316
作者单位
摘要
1 重庆邮电大学数理学院, 重庆400065
2 重庆亚派桥梁工程质量检测有限公司, 重庆400065
综合运用稀土光谱理论、 量子力学、 晶体场理论对高对称稀土离子Cs2NaYF6∶Ho3+的电子光谱与能级结构展开了深入的研究。 4 600~24 000 cm-1范围内不同温度下的电子吸收光谱清楚的记录了从基态到不同激发态5FJ(J=7,6,5,4), 5FS(S=5,4,3), 5GP(P=6,5)及3K8的跃迁。 这些跃迁表现为零声子线(ZPL)及丰富的振动结构。 由光谱解析结果得到50个Ho3+的能级数据, 还运用标准f-shell程序进行能级拟合及晶场分析, 得到Cs2NaYF6∶Ho3+能级的计算值及相应的哈密顿量参数。 同时, 对同类冰晶石晶格中不同配体(Cs2NaYF6∶Ho3+, Cs2NaYCl6∶Ho3+)的能级及拟合参数进行了对比。
电子光谱 能级结构 晶场分析 Cs2NaYF6∶Ho3+ Cs2NaYF6∶Ho3+ Electronic spectra Energy levels Crystal field analysis 
光谱学与光谱分析
2010, 30(8): 2049
作者单位
摘要
四川师范大学 化学与材料科学学院,先进功能材料四川省高校重点实验室,四川 成都 610066
在B3LYP/6-31G水平上研究了含亚胺和胆甾烯基不对称液晶二聚体的几何结构、电子吸收光谱和二阶非线性光学性质。研究结果表明,该类化合物分子的最强电子跃迁主要源于分子HOMO→LUMO的π→π*跃迁,对应的最大吸收波长位于337-349 nm范围,属于近紫外区。减小分子的中心柔性间隔基的长度和提高端接基的吸电子能力可以增强该类液晶的二阶非光学性质。
电子光谱 二阶非线性光学性质 亚胺基 胆甾烯基 密度泛函理论 
光学学报
2010, 30(5): 1418
作者单位
摘要
1 安徽大学化学化工学院,合肥,230039
2 南京大学配位化学国家重点实验室,210093
本文报道了吩噻嗪系列衍生物作为电致发光(EL)材料的结构表征、光谱性能及RHF/PM3系列方法的量子化学半经验计算,并比较了实验的UV-vis,IR,FL光谱与理论计算结果,所得到的理论结果与实验结果一致.从微观上分析了该系列衍生物的光谱性能,解释了它们的差异性.
吩噻嗪衍生物 电子光谱 红外光谱 量子化学计算 Phenothiazine derivatives Electronic spectra Vibrational spectra PM3/CIS 
原子与分子物理学报
2002, 19(3): 307

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