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41.
The title compound (13,27-dimethyl-3,6,9,17,20,23-hexaazatricyclo-[23.3.1.111,15]-triaconta- 1 (29),2,9,11,13,15(30), 16,23,25,27-decaene-29,30-diol-N3,N6,N9,O29,O30)-bis(nitrato-O,O')-holmium(Ⅲ) nitrate hydrate has been prepared and characterized by elemental analysis, infrared spectra, and electrospray mass spectra. Its crystal and molecular structures were determined by X-ray diffraction methods. The crystal crystallizes in the monoclinic system, space group C2/c with a = 23.737(12), b = 14.237(7), c = 19.801(10) (A), β = 91.36(1)°, Mr = 831.57, V = 6690(6) (A)3, Z = 8,Dc = 1.651 g/cma, F(000) = 3344, R = 0.0482 and wR = 0.0923. The holmium ion is located in one of the compartments of the macrocyclic ligand and presents a distorted tricapped trigonal prismatic coordination geometry. The macrocycle is coordinated with two oxygen and three nitrogen atoms.Two nitrates are chelated in the opposite positions of the macrocycle, and the third one is ionic. 相似文献
42.
络合吸附体系吸附性的研究 总被引:3,自引:0,他引:3
本文论述了研究络合吸附体系吸附性的重要意义,较详细地讨论了各种方法,包括微分电容曲线法、交流极谱法和计时电量法等在吸附性研究和吸附量测定中的应用。 相似文献
43.
One novel complex [Co(p-MBA)2(2,2'-bipy)(H2O)]·(H2O) has been synthesized by the reaction of p-methylbenzoic acid with 2,2'-bipyridine in the solvent mixture of water and methanol. It crystallizes in triclinic, space group P-1 with a=0.70479(14), b=1.1211(2), c=1.6718(3) nm, α=103.806(3), β=90.795(3), γ=104.207(3)°, V=1.2399(4) nm3, Mr=512.41, Dc=1.373 g/cm3, Z=2, F(000)=532, μ=0.733 mm-1, R=0.0432 and wR=0.0957. The crystal structural analysis shows that the cobalt atom is coordinated with three oxygen atoms from two p-methylbenzoic acids and one water molecule and two nitrogen atoms from one 2,2'-bipyridine,forming a distorted square-pyramidal coordination geometry. The cyclic voltammetry behavior of the complex is also reported. 相似文献
44.
ZHANG Hui LU Jin-Feng ZHANG Shu-Fang TANG Ke ZHOU Zheng-Yu 《结构化学》2007,26(11):1373-1379
Adiabatic and vertical ionization potentials (IPs) and valence electron affinities (EAs) of alaninamide in gas phase have been determined using density functional theory (BLYP,B3LYP,B3P86) methods with 6-311++G(d,p) basis set,respectively. IPs and EAs of alaninamide in solutions have been calculated at the B3LYP/6-311++G(d,p) level. Five possible conformers of alaninamide and their charged states have been optimized employing density functional theory B3LYP method with 6-311++(d,p) basis set,respectively. 相似文献
45.
A novel complex [Pb(qina)2(DMSO)]·H2O was synthesized, of which qina- is the quinaldic acid radical and DMSO the dimethyl sulfoxide. Elemental analysis, IR spectra, and X-ray single-crystal diffraction were carried out to determine the composition and crystal structure. This complex belongs to monoclinic system, space group P121/n1, with a = 7.1553(17), b = 17.543(2), c = 17.306(2)(A),β = 91.671(4)°, C22H20N2O6PbS, Mr = 647.65, Z = 4, V= 2171.5(6)(A)3, Dc= 1.981g/cm3,μ = 7.908 mm-1, F(000) = 1248, -9≤h≤6, -23≤k≤ 19, -22≤l≤22, R= 0.0221 and wR =0.0488. Weak coordinate bond is formed between oxygen atom in DMSO and Pb(Ⅱ ). There are also weak interactions, such as π-π interaction, hydrogen bonds and so on, among the complex molecules. 相似文献
46.
首次合成了喹喔啉-2,3-二甲酰胺(Qxda)与3d过渡金属的三种固体配合物:M(Qxda)2cl2(M=Co(I),Ni(I),Cu(Ⅱ)。通过元素分析,摩尔电导,红外光谱,电子光谱,磁化率,热分析等手段对配合物的组成和性质进行了研究。 相似文献
47.
David W. Schwenke 《Theoretical chemistry accounts》1988,74(5):381-402
A new method for the direct calculation of resonance parameters is presented. It is based upon searching for poles of the scattering matrix at complex energies. This search is expedited by the use of analytic derivatives of the scattering matrix with respect to the total energy. This procedure is applied initially to a single channel problem, but is generalizable to more complicated systems. Using the most accurate available potential energy data, we calculate resonance parameters for all of the physically important quasibound states of the ground electronic state of the hydrogen molecule. Corrections to the Born-Oppenheimer potential are included and assessed. The new method has no difficulty locating resonances with widths greater than about 1×10–7 cm–1. It is easier to find narrow resonances by monitoring the dependence of the imaginary part of the reactance matrix on the real part of a complex energy than to monitor the dependence of the eigenphase sum on energy at real energies. 相似文献
48.
A comparative quantum-chemical analysis of the electronic structures and spectroscopic parameters of the cycloalkanes C3H6, C4H8, C5H10, and C6H12 and their silicon analogs Si3H6, Si4H8, Si5H10 and Si6H12 was performed in the framework of the SCF MO LCAO method in the INDO approximation. Qualitative interpretation of “abnormal”
ionization potentials and energies of electronic absorption spectra of cyclopolysilanes has been given.
Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 6, pp. 1105–1108, June, 1997. 相似文献
49.
50.
在MP2水平上,用aug-cc-pVTZ基组对COC l2…NH3和COC l2…H2S体系进行几何优化和频率计算,同时使用Counterpoise技术进行BSSE校正,分别得到4个COC l2…NH3和2个COC l2…H2S无虚频的稳定结构:N(S)…C连接的构型(Ⅰ,Ⅱ,Ⅴ)和N(S)…C—lC直线型连接的构型(Ⅲ,Ⅳ,Ⅵ).第一类构型比第二类构型相互作用能更大、更稳定.在得到的6个稳定络合物中,络合物Ⅰ是最稳定的. 相似文献