A Theoretical Study on the Photochromic Mechanism of 1-Phenyl-3-methyl-4-（6-hydro-4-amino-5-sulfo-2,3-pyrazine）-pyrazole-5-one

The photochromic mechanism of 1-phenyl-3-methyl-4-（6-hydro-4-amino-5-sulfo-2,3- pyrazine）-pyrazole-5-one has been investigated using the density functional theory（DFT）. The solvent effect is simulated using the polarizable continuum model（PCM） of the self-consistent reaction field theory. According to the crystal structure of the title compound, an intramolecular proton transfer mechanism from enol to keto form was proposed to interpret its photochromism. Bader＇s atom-in-molecule（AIM） theory is used to investigate the nature of hydrogen bonds and ring structures. Time-dependent density functional theory（TDDFT） calculation results show that the photochromic process from enol to keto form is reasonable. The conformation and molecular orbital analysis of enol and keto forms explain why only intramolecular proton transfer is possible. The results from analyzing the energy and dipole moments of enol form, transition state and keto form in the gas phase and in different solvents have been used to assess the stability of the title compound.     

氧桥桥连四核M4[2×2]格子状结构锌(Ⅱ)配合物的自组装、晶体结构及荧光性质

以席夫碱碳腙类配体H₂L自组装合成了一个新的M₄[2×2]四方格子状结构锌(Ⅱ)配合物[Zn₄(HL)₄](ClO₄)₄·2MeCN·2MeOH(H₂L=1,5-bis(1-(pyridine-2-yl)ethylidene)carbonhydrazide),并对其进行了元素分析、红外光谱、紫外可见光谱和X-射线单晶衍射法表征。单晶结构分析结果表明配合物中,Zn(Ⅱ)离子具有N₄O₂型扭曲的八面体配位构型,4个配体分别失去1个质子后以醇式与金属离子配位,由4个酚氧原子桥连4个Zn(Ⅱ)离子形成[2×2]格子状结构四核配合物。固态荧光测试表明配合物在530 nm附近有强的荧光发射峰。     

几种新的4-酰代吡唑啉酮衍生物的合成与结构

利用4-酰代吡唑啉酮与氨基硫脲类化合物反应制备了新的吡唑啉酮类衍生物,并用IR,NMR,MS和元素分析进行表征,最后用X射线四圆衍射对其中的2个化合物进行了晶体结构测定。     

红柱石材料领域的应用及其研究新进展

本文对目前红柱石材料的基本性质、资源分布状况、红柱石的选矿工艺以及开发应用状况做了介绍,并重点阐述了红柱石材料领域的研究新进展和趋势,特别是红柱石用做矿物材料的研究现状,以及开发利用的前景.     

一种新的含吡唑啉酮氨基硫脲化合物的晶体结构及其光致变色性质

A new photochromic organic compound of thiosemicarbazone, 4-（p-bromo-α-methylaminothiocarbonyl hydrazonobenzal）-2,5-dihydro-3-mcthyl-5-oxo-1-phcnyl pyrazolc, was synthesized and characterized by elemental analyses, IR, ^1H NMR spectra, and X-ray single-crystal diffraction analysis. The compound exhibited an interesting photochromism in the solid state when irradiated by ultraviolet light at 365 nm. The photochromic kinetics was studied by the time-dependent powder UV-Vis reflectance spectra. The intcrmolecular and intramolecular hydrogcn-bonding interactions may be responsible for the photochromic phenomenon.     

1，4-双(1′-苯基-3′-甲基-5′-氧代吡唑-4′-基)丁二酮-(1，4)合双铜(Ⅱ)配合物的合成、表征、非等温热分解反应动力学及电化学性质

The paper reported the synthetic procedure and character of Copper(Ⅱ) binuclear coordination compound of 1,4-bis-(1′-phenyl-3′-methyl-5′-pyrazolone-4′)-1,4-butanedione. The non-isothermal kinetic of the thermal decomposition of the complex has been studied from the TG-DTG curves by means of the Achar et al and Coats-Redfern methods. The electrochemical characterization of the complex were studied by means of powder microelectrodes technique.     

一步室温固相化学反应合成纳米氨基酸杂多电荷转移配合物(HPhe)3PMo12O40·2H2O

以Keggin结构的钼磷酸(H3PMo12O40·13H2O)与苯丙氨酸(Phe)为原料,利用一步固相化学反应于室温合成了纳米氨基酸杂多电荷转移配合物(HPhe)3PMo12O40·2H2O,采用元素分析,IR,XRD,TEM,UV和循环伏安法等手段对其进行了结构表征及性质研究.结果表明,标题化合物纳米粒子为均匀的球状,粒径约为30～40nm.该化合物中杂多阴离子部分仍保持Keggin结构,但在钼磷酸与苯丙氨酸之间发生了显著的电荷转移.     

1-苯基-3-甲基-4-(6-氢-4-甲基氨基-5-硫杂-2,3-吡嗪)-吡唑啉酮的合成与晶体结构

通过1-苯基-3-甲基-4-氯乙酰基-吡唑啉酮-5 (PMCP) 和4-甲基氨基硫脲 (MTSC) 缩合, 形成了一种新的双杂环化合物 (PMCP-MTSC)。利用元素分析与单晶X-射线衍射进行了表征。 该化合物(C14H15N5OS)属单斜晶系, P21 空间群, 晶体学参数为 a = 7.634(1), b = 11.639(2), c = 8.150(2) ? ?= 98.13(1), V = 716.9(2) ?, Z = 2, Dc = 1.396 g/cm3, (MoKa) = 0.232 mm-1, F(000) = 316, Mr = 301.37。结构由直接法解出,共收集3114个衍射点,其中I > 2(I)的独立衍射点有2453个,用全矩阵最小二乘法修正,最终偏离因子:R = 0.0294, wR = 0.0738。结构分析表明: 该化合物以酮式存在,分子间通过氢键作用(N(5)H…O)连接起来并形成一维链状结构。