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Cover Image, Volume 39, Issue 10
Journal of Computational Chemistry ( IF 3 ) Pub Date : 2018-02-21 , DOI: 10.1002/jcc.25193
Journal of Computational Chemistry ( IF 3 ) Pub Date : 2018-02-21 , DOI: 10.1002/jcc.25193
Experimental and theoretical quantum crystallography enables the analysis of catalytically active species, e.g. Pd(Neoc)Cl2(CO) (Neoc = 2,9‐dimethyl‐1,10‐phenanthroline), which is a possible intermediate in the catalytic carbonylation of amines and nitroarenes. On page 581, Piero Macchi and co‐workers address the stereochemical features of the complex and correlate them with site reactivities, in the context of the catalytic cycle. This is possible through analysis of the charge density distribution, the experimental wave function and the distributed atomic polarizabilities. (DOI: 10.1002/jcc.25115)
中文翻译:
封面图片,第39卷,第10期
实验和理论量子晶体学能够分析催化活性物质,例如Pd(Neoc)Cl 2(CO)(Neoc = 2,9-二甲基-1,10-菲咯啉),这可能是胺催化羰基化的中间产物和硝基芳烃。在第581页上,Piero Macchi及其同事讨论了该配合物的立体化学特征,并在催化循环的背景下将它们与位点反应性相关联。通过分析电荷密度分布,实验波函数和分布的原子极化率,这是可能的。(DOI:10.1002 / jcc.25115)
更新日期:2018-02-21
中文翻译:
封面图片,第39卷,第10期
实验和理论量子晶体学能够分析催化活性物质,例如Pd(Neoc)Cl 2(CO)(Neoc = 2,9-二甲基-1,10-菲咯啉),这可能是胺催化羰基化的中间产物和硝基芳烃。在第581页上,Piero Macchi及其同事讨论了该配合物的立体化学特征,并在催化循环的背景下将它们与位点反应性相关联。通过分析电荷密度分布,实验波函数和分布的原子极化率,这是可能的。(DOI:10.1002 / jcc.25115)