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991.
Xin‐Zhou Yang Li‐Gen Lin Chun‐Ping Tang Yong‐Qiang Liu Yang Ye 《Helvetica chimica acta》2007,90(2):318-325
Five new nonalkaloid constituents, a neolignan, japonin A ( 1 ), a macrocyclic lactone, japonin B ( 2 ), a (phenylethyl)benzoquinone, japonin C ( 3 ), a phenanthraquinone, japonin D ( 4 ), as well as a dihydrostilbene, stilbostemin M ( 5 ), were isolated from the roots of Stemona japonica, together with eight known compounds. Their structures were established by spectroscopic analyses. 相似文献
992.
993.
994.
Guang‐Fei Liu Lin‐Lin Li Yong Zhang Jian‐Ping Lang Seik Weng Ng 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(1):m1-m3
The title compound, [Cu(ClO4)2(C4H9N3O2)2][Cu(C4H9N3O2)2(CH4O)2](ClO4)2·2CH3OH, comprises two independent CuII species lying on different inversion sites. In the Cu complexes, a distorted octahedral geometry arises (from basic square‐planar N4 coordination) from the weak coordination of two perchlorate ions (as Cu—O) in one species and two methanol molecules in the other (also as Cu—O). Interactions between the O atoms of the perchlorate anions or methanol groups and the imide or amine NH groups afford an extensive intermolecular hydrogen‐bonding network. 相似文献
995.
Xiang‐Gao Meng Chun‐Shan Zhou Li Wang Chang‐Lin Liu 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(11):o667-o670
5‐Sulfosalicylic acid (5‐SSA) and 3‐aminopyridine (3‐APy) crystallize in the same solvent system, resulting in two kinds of 1:1 proton‐transfer organic adduct, namely 3‐aminopyridinium 3‐carboxy‐4‐hydroxybenzenesulfonate monohydrate, C5H7N2+·C7H5O6S−·H2O or 3‐APy·5‐SSA·H2O, (I), and the anhydrous adduct, C5H7N2+·C7H5O6S− or 3‐APy·5‐SSA, (II). Both compounds have extensively hydrogen‐bonded three‐dimensional layered polymer structures, with interlayer homo‐ and heterogeneous π–π interactions in (I) and (II), respectively. 相似文献
996.
It is proposed that in molecular mechanics calculation points belonging to various stable or meta-sta-ble conformtrs are mixed up and form fractal structures in conformation space.The calculation results show the following two phenomena:(i)Two levels of structure with fractal feature were observed.Around the conformer without mirror symmetry points belonging to the conformer and its enantiomer are mixed up and form the first level of fractal structure; on the boundary of the attractive basin o{ each atlractor,points belonging to different attractors form the second level of fractal structure.(ii) The variation of molecular mechanics parameters will influence the structure and area of each attractive basin significantly The above phenomena may become the basis of a new method for solving the troublesome multi-minimum-point problem in molecular mechanics calculation. 相似文献
997.
Chang–Guo Zhan 《International journal of quantum chemistry》1992,44(2):123-140
This paper provides a brief and systematic presentation of the basic principle and method of the maximum overlap symmetry molecular orbital (MOSMO ) model and its application to simplification of molecular orbital calculation and to calculation of molecular structures and properties, together with some new results about the MOSMO calculation and new insights concerning the further extension of the principle and method. It has been shown that the theoretical method of the MOSMO model is very simple, reliable, and useful and can be employed to study the structure–property relation in even very large molecular systems. The numerical results obtained from the MOSMO calculation on various semiempirical molecular orbital approximation levels show that when the same parametrization, such as one of those employed in EHMO , CNDO /2, and HMO methods, is adopted, the MOSMOS are very close to the canonical molecular orbitals obtained from the customary LCAO method and the MOSMO calculation requires less computing time than does the LCAO method. The MOSMO calculation can be used for rapidly obtaining reasonably good molecular geometries, vibrational frequencies, and other properties of molecules by employing a simple improved semiempirical parametrization. Equilibrium geometries, vibrational frequencies, and other results are in good agreement with the experimental data and the results obtained from ab initio molecular orbital calculation. The basic calculational procedure of the MOSMO model can be extended further and has been employed to give some new results, to propose some new theoretical schemes and principles, and to introduce some new interesting theoretical problems that deserve to be studied further. 相似文献
998.
以乙酰丙酮镍、油酸、油胺为原料,十八烯为溶剂,聚乙烯吡咯烷酮为表面活性剂,采用溶剂热法,在不同反应条件制备了纳米级氧化镍材料.通过X射线衍射(X-ray diffraction,XRD)、透射电子显微镜(Transmission electron microscope,TEM)、紫外-可见光吸收光谱(Ultraviolet-visible spectroscopy,UV-Vis)光谱分析以及塔菲尔(Tafel)测试考察了反应物比例、保温时间、表面活性剂(PVP)、油胺的量对产物微结构、粒径、形貌、光学以及电化学活性性能的影响.实验结果表明:在反应物n[Ni(acac)2]∶n(OA)=1∶2、添加剂PVP质量分数为1.66%、油胺物质的量为30 mmol、200℃下保温8 h时,可获得粒径约为30~40 nm纯相氧化镍,具有最佳电化学活性,交换电流密度为J0=1.23×10-2 mA·cm-2. 相似文献
999.
Inmaculada Beloso Paulo Prez‐Lourido Jesús Castro Jos A. García‐Vzquez Jaime Romero 《无机化学与普通化学杂志》2005,631(11):2101-2106
Heteroleptic nickel(II) complexes [NiL2L′] of a series of monoanionic and potentially bidentate N‐2‐pyridyl‐sulfonamide ligands [HL] and 2,2′‐bipyridine or 1,10‐Phenanthroline (L′) have been prepared by electrochemical oxidation of a nickel anode in an acetonitrile solution of the ligands. The complexes have been characterized by microanalysis, IR and electronic spectroscopy, magnetic measurements and LSI mass spectrometry. The crystal structure of [Ni(Ms6mepy)2(bipy)] has been determined by x‐ray diffraction and shows the metal in an octahedral NiN6 environment. Octahedral structures are also proposed for the other complexes with the N‐2‐pyridyl‐sulfonamide ligands acting as N,N′ or N, O bidentate systems, depending on the position of the methyl substituent on the pyridine ring. 相似文献
1000.
Two new coordination polymers of PbII complexes with bridging 4,4′‐[(1E)‐ethane‐1,2‐diyl]bis[pyridine] (ebp), thiocyanato, and acetato ligands, [Pb(μ‐SCN)2(μ‐ebp)1.5]n ( 1 ) and {[Pb(μ‐OAc)(μ‐ebp)](ClO4)}n ( 2 ), were synthesized and characterized by elemental analysis, FT‐IR, 1H‐ and 13C‐NMR, thermal analysis, and single‐crystal X‐ray diffraction. In 1 , the Pb2+ ions are doubly bridged by both the ebp and the SCN− ligands into a two‐dimensional polymeric network. The seven‐coordinate geometry around the Pb2+ ion in 1 is a distorted monocapped trigonal prism, in which the Pb2+ ions have a less‐common holodirected geometry. In 2 , the Pb2+ ions are bridged by AcO− ligands forming linear chains, which are also further bridged by the neutral ebp ligands into a two‐dimensional polymeric framework. The Pb2+ ions have a five‐coordinate geometry with two N‐atoms from two ebp ligands and three O‐atoms of AcO−. Although ClO acts as a counter‐ion, it also makes weak interactions with the Pb2+ center. The arrangement of the ligands in 2 exhibits hemidirected geometry, and the coordination gap around the Pb2+ ion is possibly occupied by a configurationally active lone pair of electrons. 相似文献