CX_2(NO_2)_2(X=H,F,C1)分子旋转势和构型稳定性的ab initio研究

本文用ab initio计算方法,采用STO-3G基组,对二硝基卤代甲烷CH_2(NO_2)_3(1),CF_2(NO_2)_2(2);CCl_2(NO_2)_2(3)等分子作了单点计算,研究其旋转势能.全构型优化研究了五个具有对称性构型的结构和稳定性,并作了理论分析和探讨.     

A Novel and Efficient Catalytic System for Aerobic Oxidative Coupling of 2-Naphthol Derivatives

The paper reported a novel and efficient aerobic oxidative coupling reaction of 2-naphthol derivatives catalyzed by CuCu (Ⅰ or Ⅱ)N-alkylimidazole complexes in excellent yields. The crystal structure of CuCu(Ⅱ)N-methylimidazole complex to be determined by X-Ray.     

Triterpenoid Constituents of Huperzia miyoshiana

Thirteen triterpenoids, including three new ones, miyoshianois A (1), B (2) and C (3), were isolated from Huperzia miyoshiana. The structures of these new compounds were established as 3-O-dihydroferuloyltohogenol (1), 16-oxo-3β,21β-dihydrox-y-serrat-14-en-24-ferulate (2) and 16-oxo-3a, 21β-dihydroxy-serrat-14-en-24-ferulate (3), respectively, on the basis of their spectroscopic analysis.     

Defect Structures in 4H-SiC Irradiated with Highly-energetic ^20Ne^4＋ and ^120Xe^26＋ Ions

The study of damage evolution in silicon carbide bombarded with energetic helium ions is important for the use of this material in future fusion reactors. Heavier inert gas atoms like Ne and Xe have similar behavior of diffusion and clustering with helium, and the comparison of damage accumulation behavior between energetic helium and heavier inert gas ions can reveal important aspects of underlying mechanisms. As an extension of our     

Time-Resolved Femtosecond Degenerate Four-Wave Mixing in LiNbO3：Fe,Mg Crystal

Forward degenerate four-wave mixing （DFWM） processes are investigated with a femtosecond pulsed laser in lithium niobate crystal doubly-doped with magnesium and iron （LiNbO3：Fe, Mg）. The pulse energy dependence reveals a pure third-order nonlinear response, and the third-order nonlinear susceptibility x^（3） in the material is evaluated to be 4.96 × 10^-13 esu. The time-resolved DFWM process shows a response time of x^（3） shorter than 100fs, which is due to the nonresonant electronic nonlinearities. Our results indicate that LiNbO3 crystals have potentials for ultrafast real-time optical processing systems, which require a large and fast x^（3） optical nonlinearity.     

反铁磁铜氧化合物中的磁致形状记忆

La2-xSrxCuO4(以下称LSCO)是最早发现的高温超导体之一.当x≈0.15时,它具有最高的超导转变温度,Tc=33K.对于x<0.02的轻度掺杂,材料的低温相是反铁磁绝缘体.在室温以上时,层状化合物LSCO晶格具有四方对称性;当冷却样品通过特征温度To,将发生从四方到正交的结构相变.此时,晶体发展出一种被称为孪晶的畴结构,被畴壁分开的相邻区域具有不同的晶轴取向.正交结构的晶格常数a=05339nm,b=0.5422nm,两者相差约1%.为了探求高温超导机理,LSCO曾被广泛深入地研究.由于在超导LSCO中根本不存在41meV反铁磁自…     

金属铀各相电子结构与原子力

锕系元素不仅存在σ，π，δ对称，还出现了φ轨道，而且相对论效应十分明显，作用机理比较复杂，而全电子计算由于对计算机硬件的要求十分苛刻，因而尚难以开展。因而国际上除了做了一些铀、钚化合物的物性研究外，几乎难以找到关于铀钚腐蚀机理的第一原理研究的报道。而用第一原理研究对于一些非镧、锕系元素，如硅、铜、钯等这种研究工作已经开展得很普遍，而且已经用于指导催化和腐蚀研究的实践工作。在LLUL钚科学在挑战专辑中，对于钚的基态性质，采用局域密度近似（简称LDA）和综合梯度近似方法简称GGA）进行了研究，