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以小论文进行有机化学考试的尝试 总被引:3,自引:0,他引:3
本科三年级有机化学以写小论文进行考试 ,提供了操作的雏形。试验表明 ,有利于培养学生的综合能力及科学素质 ,作法可行 相似文献
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采用DFT/BLYP方法对NbC(001)和(111)面的电子结构进行研究。计算结果表明,对于NbC(001)表面,其表面态主要集中于费米能级(EF)下方约4.5eV附近区域,并以表面Nb原子和C原子为主要成分。O2分子在该表面吸附时,趋向于吸附在表面Nb原子上。对于NbC(111)表面,其表面态集中在EF下方0.02.0eV区域,靠近EF的态具有较高的表面活性,其主要成分为表面Nb原子的4dxz/dyz成分。上述结论与光电子能谱实验结果基本一致;但由于金属原子d电子数的差异导致NbC(111)表面态成分与类似的TiC化合物并不相同。 相似文献
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MgO缺陷和不规则表面吸附Cl2的电子结构研究 总被引:2,自引:0,他引:2
采用从头算程序对MgO表面 3种不同配位位置吸附Cl2 的构型进行优化 ,并用扩展休克尔紧束缚 (EHT)晶体轨道方法对MgO的缺陷和不规则表面吸附Cl2的可能构型进行能带计算 ,讨论了吸附前后能带组成和成键性质的变化。研究表明 :MgO表面吸附Cl2 将更趋向于吸附在O原子上而非Mg原子上 ,而且在 3种配位中MgO表面三配位氧最有利于吸附Cl2 ;吸附时 ,电子从O原子转移到Cl2 分子的反键轨道 ,但是各种吸附构型的MgO表面对Cl2 的吸附作用均比较微弱 ,是典型的物理吸附。 相似文献
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在RHF/6-311G水平优化得到3,4-二硒方酸(3,4-二氢硒基-3-环丁烯-1,2-二酮)3 种平面构象异构体的平衡几何构型。进一步用MP2(full)/6-311G//RHF//6-311G方法计算单点能量,发现ZZ型异构体是能量最低构象,且ZZ和ZE型能量非常接近。用优化的最稳定构象ZZ型异构体在RHF/6-311G//RHF/6-311G、RHF/6-311+ G//RHF/6-311+ G、MP2(full)/6-311+ G//RHF/6-311+ G 和B3LYP/6-311+ G//B3LYP/6-311+ G水平计算其气相酸性(ΔG°)和同键反应芳香性稳定化能(HASE)。用基团加和法(group increm ent ap-proach ) 在 RHF/6-311 + G//RHF/6-311 + G 和 B3LYP/6-311 + G//B3LYP/6-311+ G水平计算其磁化率增量(Λ)。计算结果指出标题化合物的同键反应芳香性稳定化能和磁化率增量均为负值,表明它具有芳香性,实现了标题化合物芳香性的几何、能量和磁性的判定。 相似文献
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In the present work, the hydrolysis process of non-classical transplatin(Ⅱ) with two same planar heterocycle amines has been studied using hybrid density functional theory (B3LYP) and IEF-PCM solvation models. Optimizations were performed at the B3LYP level using a combined basis set of (LanL2DZ+6-31 +G(d,p)) with single-point energy evaluations using the B3LYP/6-31 + +G(3df,2pd) approach in vacuo and in aqueous solution. For the obtained structures of reactants, intermediates, transition states, and products, both thermodynamic (reaction energies and Gibbs energies) and kinetic (reaction barriers) characteristics were estimated. In comparison with cisplatin, decreased activation energies were obtained. The result implies that the non-classical transplatin with two same planar heterocycle amines increases the equatorial steric effect and lowers reaction barriers, which may assist in designing novel Pt-based anticancer drugs. 相似文献
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A systematic quantum chemical characterization of intrinsic structure, energies and spectral properties of all the studied cross-link adducts formed by the novel trans platinum with thiazole ligand has been carried out at B3LYP/6-31G^* level of theory with the Lanl2dz pseudo potential basis set for the Pt atom. Special attention has been paid to the relative stability of these complexes and the factors that probably alter the order of the relative stability. The important influence of hydrogen bond on the structures, the energies and the spectral property was revealed. Other factors that contribute to relative stability including solvation effect, entropy and electronic delocalization energy were taken into account. The stability energy of the whole complex, and the interaction energy between two purine bases and the [Pt-(NH3)thiazole]^2+ group were adopted to study the interplay among subsystems and their contribution to relative stability of all the studied cross-link model. Finally, basic spectral properties of these complexes including H(8) chemical shifts of all the studied complexes and the VCD (vibrational circular dichroism) spectra of two pairs of GG chelate enantiomers, were provided in order to define the structure of the most possible duplex bearing novel trans platinum drug lesions. 相似文献