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21.
本文报道了离子簇合物HeN2+的电子光谱的从头算结果。在MCSCF/6-31G(d,p)水平上,对其基态进行了几何优化,用该构型.在SDC1/6-31(d,p)水平上计算了基态的总能量。用SDCI方法计算得到HeN2+从基态到选择激发态的垂直跃迁能、振子强度、跃迁频率、辐射寿命以及Einstain系数。该结果可以较好的验证maier的实验。 相似文献
22.
ZuPeiLIANG YaQingFENG ShuXianMENG ZhiYanLIANG 《中国化学快报》2005,16(1):135-138
Urease was immobilized onto the glutaraldehyde cross-linked chitosan beads that were prepared under microwave irradiation. The activity and the yield of activity of immobilized urease was 10.83 U/g B and 47.7%, respectively. The conditions of urease immobilization were optimized. The properties of the immobilized urease were investigated and compared with that of the free enzyme. 相似文献
23.
1,2,4-三氮杂苯-(H2O)n复合物氢键相互作用的密度泛函理论研究 总被引:6,自引:1,他引:6
用密度泛函理论方法在B3LYP/6—31 G**水平上对1,2,4-三氮杂苯-(H2O)n(n=1,2,3)氢键复合物的基态进行了结构优化和能量计算,结果表明复合物之间存在较强的氢键作用,所有稳定复合物结构中形成一个N…H--O氢键并终止于弱O…H—C氢键的氢键水链的构型最稳定.同时,用含时密度泛函理论方法(TD—DPT)在TD—B3LYP/6—31 G**水平上计算了1,2,4-三氮杂苯单体及其氢键复合物的单重态第-1(n,π*)垂直激发能. 相似文献
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HUA Guo-Pinga ZHU Xiao-Tongb ZHANG Jin-Pengb XU Jia-Ningb WANG Qianb JI Shun-Junc ZHANG Yongc TU Shu-Jiangb② a 《结构化学》2006,25(5):599-603
1 INTRODUCTION Various quinolone derivatives are known to dis- play interesting biological properties ranging from microbial activity to cytotoxicity[1]. They have been reported as antiviral (HIV-1)[2] and antitumor agents[3] as well as used as tubulin[4], topoisomerase[5] and thrombocyte inhibitors[6]. As a member of the quino- lone family, substituted N-phenyl-2-quinolones re-present the structural basis of many biologically active compounds, such as protein kinase inhibitors, immunodu… 相似文献
26.
An optical study of the D-D neutron irradiation-induced defects in Co-and Cu-doped ZnO wafers
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Room-temperature photoluminescence and optical transmittance spectroscopy of Co-doped(1×1014,5×1016,and 1×1017cm-2) and Cu-doped(5×1016cm-2) ZnO wafers irradiated by D-D neutrons(fluence of 2.9×1010 cm-2) have been investigated.After irradiation,the Co or Cu metal and oxide clusters in doped ZnO wafers are dissolved,and the wu¨rtzite structure of ZnO substrate for each sample remains unchanged and keeps in high c-axis preferential orientation.The degree of irradiation-induced crystal disorder reflected from the absorption band tail parameter(E0) is far greater for doped ZnO than the undoped one.Under the same doping concentration,the Cu-doped ZnO wafer has much higher irradiation-induced disorder than the Co-doped one.Photoluminescence measurements indicate that the introduction rate of both the zinc vacancy and the zinc interstitial is much higher for the doped ZnO wafer with a high doping level than the undoped one.In addition,both crystal lattice distortion and defect complexes are suggested to be formed in doped ZnO wafers.Consequently,the Co-or Cu-doped ZnO wafer(especially with a high doping level) exhibits very low radiation hardness compared with the undoped one,and the Cu-doped ZnO wafer is much less radiation-hard than the Co-doped one. 相似文献
27.
Maryam Saffari Jourshari Manouchehr Mamaghani Farhad Shirini Khalil Tabatabaeian Mehdi Rassa Hadiss Langari 《中国化学快报》2013,24(11):993-996
An effcient method for the synthesis of imidazole derivatives by a three-component condensation of benzil or 9,10-phenanthrenequinone,aldehydes and ammonium acetate using supported ionic liquidlike phase(SILLP)catalyst under ultrasonic irradiation or classical heating conditions is reported.The present methodology offers several advantages,such as excellent yields,simple procedures,short reaction times,simple work-up and mild conditions.The catalyst is easily separated from the products by fltration and also exhibits remarkable reusable activity.These highly substituted imidazoles were also evaluated for their anti-microbial activity. 相似文献
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本文从量子力学的基本概念出发,在对称规范变换下,借助特殊函数方程理论,研究了不均匀磁场和垂直电场联合作用下AA堆积双层石墨的朗道能级结构.结果表明该体系中的朗道能级是高度简并的,特别是在狄拉克点处,而且该体系中偶然简并的零能朗道能级能够被垂直电场有效地调控. 相似文献
30.
Fabrication of large-scale ripples on fluorine-doped tin oxide films by femtosecond laser irradiation
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The large-scale uniform self-organized ripples are fabricated on fluorine-doped tin oxide (FTO) coated glass by femtosecond laser. They can be smoothly linked in a horizontal line with the moving of XYZ stage by setting its velocity and the repetition rate of the laser. The ripple-to-ripple linking can also be realized through line-by-line scanning on a vertical level. The mechanism analysis shows that the seeding effect plays a key role in the linking of ripples. 相似文献