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C59(C6H4OCH3)N的结构,光谱和二阶非线性光学性质的理?… 总被引:2,自引:2,他引:0
用INDO系列方法对由(C59N)2和苯甲醚合成的衍生物C59(C6H4OCH3)N进行了理论研究,得到了分子的稳定构型。结果表明,C59(C6H4OCH3)N具有Cs对称性,以优化构型为基础讨论了分子的UV-Vis光谱、NMR谱线数,结果与实验符合得很好,本文还计算了C59(C6H4OCH3)N的二阶非线性光学系数βμ,结果表明这种物质具有较大的二阶非线性光学系数。 相似文献
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C59(CHPh2)N的电子结构,UV—Vis光谱,NMR谱及非线性光学性 … 总被引:1,自引:1,他引:0
用INDO系列方法对由(C59N)2和CH2Ph2合成的第一个C59N衍生物C59(CHPh2)N进行了理论研究,得到了C59(CHPh2)N的稳定分子构型,表明C59(CHPh2)N为C5对称性,并在此基础上讨论了C59(CHPh2)N的UV-Vis光谱、NMR谱。计谱表明C59(CHPh2)N的二阶非线性光学系数βμ较大。 相似文献
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用INDO系列方法对由(C59N)2和苯甲醚合成的衍生物C59(C6H4OCH3)N进行了理论研究,得到了分子的稳定构型.结果表明,C59(C6H4OCH3)N具有Cs对称性.以优化构型为基础讨论了分子的UV-Vis光谱、NMR谱线数,结果与实验符合得很好.本文还计算了C59(C6H4OCH3)N的二阶非线性光学系数βμ,结果表明这种物质具有较大的二阶非线性光学系数. 相似文献
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用INDO系列方法对C60的取代产物C59O进行几何构型优化,得到Cs对称性的稳定构型,以此构型为基础,计算并预测了C59O的电子光谱和NMR谱。最后与C59O的等电子分子体C^2-60及C60O进行了比较。 相似文献
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用INDO系列方法对由(C59N)2和CH2Ph2合成的第一个C59N衍生物C59(CHPh2)N进行了理论研究,得到了C59(CHPh2)N的稳定分子构型,表明C59(CHPh2)N为Cs对称性,并在此基础上讨论了C59(CHPh2)N的UV-Vis光谱、NMR谱.计算表明C59(CHPh2)N的二阶非线性光学系数βμ较大. 相似文献
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1 INTRODUCTIONTransition metal clusters have been attracting intensive attention largely because they are suggested as active catalysts in a variety of homogeneous catalyzed reactions. However, no unequivocal proof exists that metal clusters themselves serve as the true catalysts among the catalytic process. In many cases it is known that fragments of the original clusters are the actual catalytic species. The unambiguous proof would be the use of a rigid chiral cluster to catalyze an asy… 相似文献
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1 INTRODUCTION The synthesis of chiral clusters containing four different atoms at the vertexes of the tetrahedron has been extensively studied because the chiral cluster can induce an asymmetric catalysis potentially[1]. Until now, many tetrahedron-type chiral clusters have been reported, but only a few of the reactions about the organic group in these clusters were investi- gated[2~4]. In this paper, we described the syntheses of clusters 3 and 4, and the structure of the former. 2 … 相似文献
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Synthesis and Structure of [Cu(OH)2(H2O)2(4—C5H4N—COOH)2] 总被引:1,自引:0,他引:1
1 INTRODUCTION Supramolecular chemistry and crystal engineering of coordination compounds have attracted considerable interests nowadays owing to the fascinating structural diversity and potential applications as functional materials[1,2]. Generally, architectures of supramolecules are formed through hydrogen bonds, ?- ?stacking interaction or other weak interactions between the molecules. Recently, many supramolecular compounds containing silver(I) and copper(II) species have been re-… 相似文献
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The bis(tributyltin) ester of succinic acid was synthesized by the reaction of disodium salt of succinic acid with tributyltin chloride in a molar ratio of 1:2. The crystal structure was determined by X-ray single-crystal diffraction. It belongs to orthorhombic with space group Pccn, a = 20.949(3), b = 17.470(3), c = 20.345(3)A, V= 7446(2)A^3, Z= 8, Dc = 1.242 g/cm^3, μ=1.365 mm^-1, F(000) = 2864, R = 0.0544 and wR = 0.1417. The tin atom is of five-coordination in a trigonal bipyramidal structure by bridging two carboxylate groups in different directions and the resulting structure which contains straight twist large ring channels along the axes of a, b and c is a three-dimensional framework polymer containing two different tin atoms. 相似文献
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1 INTRODUCTION In 1984, thiolate ligand was successfully introduced into molybdenum carbonyl compound by the reaction of Mo(CO)6 with [Et4N]SR( R = C6H5, But) in a moderate condition[1]. From then on, a series of dinuclear molybdenum(0) carbonyl thiolate compounds have been synthesized and characterized by using a variety of thiolate ligands in our research group. It was found that a planar Mo2S2 unit is in the compound [Et4N]2[Mo2(CO)8(SC6H4-CH_3-p)2][2] (2) and a "butterfly" t… 相似文献
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NG Seik Weng 《结构化学》2005,24(1):121
The space group of [(H2O)(C3H4N2)(O2CCH=CHCO2Zn)]n, which was originally described in the acentric Pc space group (Liu et al., Chin. J. Struct. Chem 2004, 23, 160~163),is re-described in the centric P21/c space group. 相似文献
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ZHANG Zhang-Jing GUO Guo-Cong② CAI Li-Zhen ZHOU Guo-Wei LIU Bing CHEN Wen-Tong WU A-Qing FU Ming-Lai HUANG Jin-Shun 《结构化学》2005,24(3):359-363
1 INTRODUCTION Recently, the researches on inorganic-organic hy-brid compounds represent an advanced field in mate-rial science[1]. At the molecular level, the combina-tion of two extremely different components providesan avenue to design new hybrid materials as well asthe ability to modulate properties of one or more ofthe components[2~6]. Some attractive properties, suchas efficient luminescence[2~4], ideal thermal and me-chanical stability, interesting magnetic[5], non-linearoptical[… 相似文献
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ZHAO Qi-Huaa MA Yong-Pingb WANG Qing-Huab FANG Rui-Binb a 《结构化学》2002,21(5):513-516
1 INTRODUCTION Cadmium (Ⅱ) complexes have been exten- sively studied from both chemical and structural views, mainly due to the capability of cadmium (Ⅱ) (shared by most d10 metal ions) to adopt different modes of coordination determined by the consideration of size, as well as electrostatic and covalent bonding forces[1]. And the field of coordination polymers has witnessed tremendous growth over the last decade[2]. Many coordination polymeric networks have been shown to posses intere… 相似文献
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ZHANG Hong WANG Xiu li LI Yang guang DUANG Li ying LAN Yang WANG Li WANG En bo ** HU Chang wen Institute of Polyoxometalate Chemistry Department of Chemistry Northeast Normal University Changchun P. R. China HUANG Wei tong Tonghua Higher Vocational Education Institute Tonghua P. R. China 《高等学校化学研究》2003,19(2):132-134
IntroductionRecently,the molecular designs of polyox-ometalates( POM) with basic oxometal clusterbuilding blocks are of great interest[1,2 ] . Hy-drothermal synthesis,with the characteristic ofone- pot reaction,provides a convenient method toobtain novel structures of POM compounds[3— 6] . Inthe Ln/Mo/O system ( Ln=rare earth) ,somecompounds containing La and Mo elements havebeen reported[7— 17] . However,these compoundshave all been synthesized under the highly restrict-ed synthetic co… 相似文献