Theoretical Studies on the Fe-M Interactions and 31P NMR in Fe(CO)3(EtPhPpy)2MX2 (X=NCS, SCN, Cl; M=Zn, Cd, Hg)

采用密度泛函理论PBE0方法,计算了单核配合物[Fe(CO)3(EtPhPpy)2] (1)、双核配合物[Fe(CO)3(EtPhPpy)2M(NCS)2] (2:M=Zn,3: M=Cd,4: M=Hg) 和[Fe(CO)3(EtPhPpy)2CdX2] (5:X=Cl,6: X=SCN)的几何构型和电子结构,研究了Fe-M相互作用及其对31P化学位移的影响. 结果表明：配合物的稳定性(S)为S(2)>S(3)>S(4),S(3)≈S(6)>S(5).在[Fe(CO)3(EtPhPpy)2CdX2]体系中,含[SCN]-配合物的稳定性大于含Cl-的. Fe-M相互作用的强度(I )顺序为I (2)≈I (3)相似文献   

平面和曲面光学零件气囊抛光材料去除的比较研究

气囊数控抛光是近年来一种新兴的先进光学制造技术,采用柔性的气囊作为抛光工具并以进动的方式进行加工。首先简要阐述了气囊抛光的抛光原理,然后针对平面和曲面光学零件,在自行研制的气囊抛光实验样机上进行了抛光实验。被抛光光学元件的材料去除是在抛光区内实现的。研究了进动角、气囊压缩量、气囊内部压力、气囊转速、抛光时间以及工件的曲率半径几种重要的工艺参数对平面工件和球面工件抛光接触区大小和形状影响情况的异同。在此基础上,总结了气囊抛光材料去除的影响规律。给出了几种重要工艺参数在平面工件和球面工件上取值范围。     

大焦深离轴超透镜的设计与制作

基于单层超表面结构,设计并制作了一种具有大焦深的离轴超透镜.利用相位叠加的设计方法,将偏转与聚焦这两个功能合二为一以实现离轴聚焦,并通过优化入射孔径和离轴偏转角来增大焦深.实验结果表明:当入射电磁波的频率为9 GHz时,离轴偏转角为27.5°,焦距为335.4 mm,这与30° 和350 mm的预设值比较符合.在8,9...     

利用高速摄影机通过莫尔条纹实时测量物体的微小位移

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STRUCTURES OF Si AND Ge CLUSTERS UNDER MODIFIED STILLINGER-WEBER POTENTIAL

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农作物冠层光谱信息检测技术及方法综述

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An explanation for deviations from the quark number scaling of elliptic flows in low pT region

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