【摘 要】
：
The substituent effect of sulfoxides in solvent extraction of palladium is investigated theoretically by using di-n-hexyl and diphenyl sulfoxide-palladium (Ⅱ)
【机 构】
：
Department of Chemistry, School of Chemistry and Environment
【基金项目】
：
Research Grants Council of Hong Kong and SRF for ROCS,State Education Ministry;国家自然科学基金
论文部分内容阅读
The substituent effect of sulfoxides in solvent extraction of palladium is investigated theoretically by using di-n-hexyl and diphenyl sulfoxide-palladium (Ⅱ) adducts as model complexes. RHF, DFT and two half-and-half functional (BHandHLYP and BHandH) methods have been applied in the geometry optimization, and BHandH method at the 6-31G* level (Pd,3-21G*) can give adequate accuracy for both free sulfoxides and their Pd (Ⅱ) complexes. As compared to diphenyl sulfoxide (DPSO), the better affinity of di-n-hexyl sulfoxide (DHSO)towards Pd(Ⅱ) has been reasonably explained by a stronger electronic transfer, shorter Pd-S bond length and a larger binding energy in its Pd (Ⅱ) complex.
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