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61.
Complexes of W(CO)(5) with neutral diatomic pnictogen ligands N(2), P(2), As(2), Sb(2), and Bi(2) and anionic Group 14 ligands Si(2) (2-), Ge(2) (2-), Sn(2) (2-), and Pb(2) (2-) coordinated in both side-on and end-on fashion have been optimized by using density functional theory at the BP86 level with valence sets of TZP quality. The calculated bond energies have been used to compare the preferential binding modes of each respective ligand. The results were interpreted by analyzing the nature of the interaction between the ligands and the metal fragment using an energy partitioning method. This yields quantitative information regarding the strength of covalent and electrostatic interactions between the metal and ligand, as well as the contributions by orbitals of different symmetry to the covalent bonding. Results show that all the ligands studied bind preferentially in a side-on coordination mode, with the exception of N(2), which prefers to coordinate in an end-on mode. The preference of the heavier homologues P(2)-Bi(2) for binding in a side-on mode over the end-on mode in the neutral complexes [(CO)(5)WE(2)] comes mainly from the much stronger electrostatic attraction in the former species. The energy difference between the side-on and end-on isomers of the negatively charged complexes with the ligands Si(2) (2-), Ge(2) (2-), Sn(2) (2-), and Pb(2) (2-) is much less and it cannot be ascribed to a particular bonding component. 相似文献
62.
双波长分光光度法同时测定贵金属钯和锇 总被引:4,自引:0,他引:4
本文提出了在对羟基苯基荧光酮和溴化十六烷基三甲烷基甲胺存在下,双波长分光光度法同时测定微量和锇的新方法,在pH=7.6~8.0的磷酸盐介质中,钯和锇的对羟基苯基荧光酮-CTMAB配合物吸收光谱相互重叠,选择测定钯配合物的波长对为580.5nm与530.5nm,测定锇配合物的波长对为553.5nm与604.5nm,钯含量在0~7.0μg/10mL范围内,锇含量在0~9.0μg/mL范围内,与ΔA值呈 相似文献
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64.
The role of rigid unit modes in negative thermal expansion 总被引:1,自引:0,他引:1
J.Z Tao 《Journal of solid state chemistry》2003,173(2):442-448
The rigid unit mode (RUM) model provides a valuable computational method to investigate correlations of transverse thermal motions of atoms important in negative thermal expansion (NTE) materials. We report here detailed RUM calculations of ten framework oxide structures that have been studied for their negative (or ultra low) thermal expansion properties. The results negate any simple and direct correlation between presence or absence of RUMs in a structure and its NTE property. All the structures considered can be viewed as networks of polyhedral connected by corners only. All evidence supports the importance the transverse motion of the atoms at the corners, but NTE does not correlate well with the presence RUMs for the polyhedra. 相似文献
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66.
本文提出在原子吸收光谱测定中,采用Smith-Hieftje法校正背景时,空心阴极灯供电条件(即最佳宽窄脉冲电流)的选择依据和选择方法;并给出24个常见元素的宽窄脉冲电流的选定结果。 相似文献
67.
Ruifeng Liu Paula R. Moody Alex S. Vanburen Jeffrey A. Clark Joel A. Krauser Dennis R. Tate 《Vibrational Spectroscopy》1996,10(2):325-329
Results of ab initio and density functional theory calculations on the structure and vibrational frequencies of hypophosphite anion indicate earlier experimental assignments of the fundamental vibrational modes are correct while the recent reassignments of several modes proposed by Bickley et al. are inconsistent with the calculated results. 相似文献
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69.
A system to analyze a complex mixture simultaneously on two different columns after one single on-column injection is described. The splitting device, the possibilities of component identification by searching in a data base for Kovats indices on two different polarity stationary phases, and a practical example of an essential oil analysis are presented. 相似文献
70.