共查询到18条相似文献,搜索用时 93 毫秒
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3,6-二(3-苯基-1,3-丙二酮基)-9-乙基咔唑的合成、光谱性质与量子化学研究 总被引:2,自引:0,他引:2
咔唑分子经SN1烷基化、Friedle-crafts双乙酰化和Claisen缩合3步反应,合成了一种新颖的双β-二酮化合物9-乙基-3,6-二(3-苯基-1,3-丙二酮基)咔唑,对其结构进行了元素分析、IR、1H NMR和MS表征.研究了中间体和目标化合物的吸收光谱性质,采用密度泛函理论在B3LYP/6-31G*水平上对目标化合物基态结构进行优化,运用含时密度泛函理论在相同水平上计算了吸收光谱数据,从微观上分析了化合物的电子跃迁行为. 相似文献
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水合1-苯基-3-甲基-4-三氟乙酰基吡唑酮-5(HPMTFP)与铕(Ⅲ)配合物的晶体结构 总被引:1,自引:0,他引:1
[Eu(PMTFP)_3·(H_2O))2)·H_2O的单晶用ENRAF-NONIUS CAD4型四圆衍射仪收集衍射数据进行结构分析。最终偏离因子R=0.046。晶体属空间群P2_1/a。晶胞参数a=16.055(2),b=16.016(3),c=17.752(5),β=106.41(2)°,Z=4。结构分析证实,Eu与配体的六个氧以及二个水分子中的氧形成八配位的稍畸变三角十二面体结构。氢键是连按配位分子形成晶体的主要键力,[Nd(PMTFP)_3·(H_2O)_2]·H_2O单晶的晶胞参数与之相近,有类似的分子与晶体结构。 相似文献
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3-苯基喹唑啉-4(3H)-酮的合成及晶体结构 总被引:1,自引:0,他引:1
标题化合物C14H10ON2是由邻硝基苯甲酰苯胺与原甲酸三乙酯在低价钛试剂作用下反应而得。结构通过单晶X-射线衍射分析确定, 其晶体属于单斜晶系, 空间群P21/c, a = 12.080(2), b = 7.793(1), c = 11.599(1) ? b = 97.56(1), Mr = 222.24, V = 1082.4(2) ?, Dc = 1.364 g/cm3, Z = 4, m(MoKa) = 0.88 mm-1, F(000) = 464, R = 0.0385, wR = 0.0851。X-衍射分析表明: 平面I (C(1)~C(6))与平面II (C(9)~C(14))之间的夹角为124.38; 平面I与平面III (ON(1)?N(2)C(7)C(8)C(9)C(14))之间的两面角为125.47; 平面II与平面III之间的两面角为2.76。 相似文献
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以邻羟基苯乙酮和苯甲酰氯为原料, 经过酯化反应、 Fries重排合成了1-(2-羟基苯基)-3-苯基-1,3-丙二酮(HPPPD)及其与铕(Ⅲ)的配合物, 并通过IR, 热重-差热分析和^1H-NMR谱对其进行了表征. 研究了酚羟基的引入对稀土配合物发光性能的影响. 结果表明该配体与铕(Ⅲ)形成的配合物发出很强的铕(Ⅲ)的特征荧光, 并且以邻菲罗啉为第二配体的三元配合物的荧光强度明显高于二元配合物. 但是, 配体HPPPD与铽(Ⅲ)、钐(Ⅲ)和镝(Ⅲ)等形成的配合物, 无论是二元的, 还是三元的发光均很弱. 这是由于该配体的能级与不同稀土离子能级匹配程度的差别所致. 相似文献
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1-二茂铁基-3-(4-烷氧基-3-溴苯基)-1,3-丙二酮的合成及其结构表征 总被引:1,自引:0,他引:1
由乙酰基二茂铁(1)与4-长链烷氧基-3-溴苯甲酸甲酯(2)通过酮酯缩合反应, 合成了1-二茂铁基-3-(4-烷氧基-3-溴苯基)-1,3-丙二酮(3). 标题化合物3为首次合成, 具有复杂的共振结构.通过元素分析、红外光谱、核磁共振氢谱对其结构进行了表征. 用X射线单晶衍射法测定了1-二茂铁基-3-(4-十二烷氧基-3-溴苯基)-1,3-丙二酮(3c)的结构, 结果表明: 晶体属于三斜晶系, P-1空间群, a=0.8677(5) nm, b=0.8791(5) nm, c=2.1444(11) nm, α=101.489(9)°, β=94.784(10)°, γ=102.522(9)°, V=1.5511(14) nm3, Dc=1.273 g8226;cm-3, μ=1.801 mm-1, F(000)=618, Z=2, R1=0.0597, wR2=0.1386. 相似文献
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YANG Lin ZHAO Xiang-Hua ZHOU Hong-Ping WU Jie-Ying YANG Jia-Xiang SHAO Guo-Quan CHENG Le-Hua TIAN Yu-Peng 《结构化学》2008,27(2)
A novel bis(β-diketonate) derivate, 3,6-bis(4,4,4-trifluorobutane-1,3-dione)-9-n- butylcarbazole 1, was synthesized and structurally characterized by single-crystal X-ray diffrac- tion. The crystal belongs to the monoclinic system, space group P21/c with a = 10.961(6), b = 22.942(13), c = 9.408(6) , α = 90, β = 109.663(9), γ = 90o, V = 2228(2) 3, Z = 4, Dc = 1.489 g/cm3, C24H19F6NO4, Mr = 499.40, F(000) = 1024 and μ = 0.134 mm–1. The structure was refined to the final R = 0.0699 and wR = 0.1627 for 3744 independent reflections (Rint = 0.1288) and 1349 observed reflections (I > 2σ(I)). Compound 1 consists of carbazole unit and two terminal diketonate groups, in which carbazole and its two adjacent diketonate rings are almost coplanar. Moreover, compound 1 was characterized with IR, elemental analysis, 1H NMR, MS, electronic absorption, and single-photon fluorescence. 相似文献
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1,3-双(2′-四氢呋喃)-5-氟脲嘧啶(简称FD-1)晶体属三斜晶系,α=8.911(4),b=11.744(5),c=12.320(7)Å,α=99.69(4)°,β=93.49(4)°,γ=97.83(4)°。空间群为P1,Z=4。R=0.089。对比了FD-1,FT-207和5-Fu三个同系列抗癌药物结构及其抗癌疗效。 相似文献
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Sh.?Yu.?Khazhiev M.?A.?Khusainov R.?A.?Khalikov T.?V.?Tyumkina E.?S.?Meshcheryakova L.?M.?Khalilov V.?V.?Kuznetsov
The structure of 5,5-bis(bromomethyl)-2-phenyl-1,3-dioxane was investigated by the methods of 1Н, 13С NMR spectroscopy and X-ray analysis. The molecule exists in the chair conformation with the equatorial phenyl group. The routes of interconversion of the ring, free conformational energy and optimal conformation of the phenyl group were determined using computer modeling by the method of DFT (PBE/3ξ). The results are consistent with the data of X-ray analysis. 相似文献
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报道从工业合成α-细辛醚重结晶母液中分离得到的一个新的木质素类化合物,经UV,IR,NMR,MS测定,确证化合物的化学结构,命名为异二聚细辛醚,化学名1,3-二(2,4,5-三甲氧基)苯基-2-甲基-戊烯-1。对该化合物的光谱数据进行了归属研究,并以该母液为原料通过光化学反应合成此化合物,探讨其聚合生成的可能途径。 相似文献
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Khazhiev Sh. Yu. Khusainov M. A. Khalikov R. A. Tyumkina T. V. Meshcheryakova E. S. Khalilov L. M. Kuznetsov V. V. 《Russian Journal of General Chemistry》2019,89(2):199-203
Russian Journal of General Chemistry - The structure of 5,5-bis(bromomethyl)-2-methyl-2-phenyl-1,3-dioxane 1 has been studied by means of 1H and 13C NMR spectroscopy as well as X-ray diffraction... 相似文献
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Ali Souldozi Seyed Hamid Reza Shojaei Ali Ramazani Katarzyna lepokura Tadeusz Lis 《结构化学》2013,32(1):82-88
The title compound, methyl 2-(diphenylamino)-4-phenyl-1,3-thiazole-5-carboxylate, was synthesized and studied by single-crystal X-ray diffraction method. The structure of the product was confirmed by IR, 1H- and 13C-NMR spectroscopy and elemental analysis. These experimental studies were supported by quantum mechanical calculations. The structure was solved in monoclinic, space group P21/c with a = 9.573(3), b = 19.533(7), c = 9.876(3), β = 92.35(4)°, V = 1845.2(10)3, T = 85(2) K, Z = 4, R = 0.040 and wR = 0.089 for 6424 observed reflections withI>2σ(I). 相似文献