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Syntheses, solution behavior, and computational bond length analyses of trifluoromethyl and perfluoroethyl cuprate salts
Journal of Fluorine Chemistry ( IF 1.9 ) Pub Date : 2020-04-07 , DOI: 10.1016/j.jfluchem.2020.109518
Scott T. Shreiber , Peter T. Kaplan , Russell P. Hughes , Monica Vasiliu , David A. Dixon , Roger E. Cramer , David A. Vicic

Heteroleptic cuprate salts of the form [X-Cu-Y][(SIMes)2Cu] (SIMes = 1,3-dimesitylimidazolin-2-ylidene, X and Y = permutations of Cl, CF3, C2F5) were generated by equilibrating mixtures of [(SIMes)Cu-X] and [(SIMes)Cu-Y] in CD2Cl2 solvent. The solubility features of the cuprates relative to the neutral species permitted the structural characterizations of new cuprates, including the first example of a mixed fluoroalkylated cuprate [(CF3)Cu(C2F5)][(SIMes)2Cu]. Computational studies (DFT and CCSD(T)) of fluoroalkylated cuprates generate Cu-C distances that are shorter than those in hydrocarbon analogues – a trend that in some cases may conflict with crystallographically determined values.



中文翻译:

三氟甲基和全氟乙基铜酸盐的合成,溶液行为和计算键长分析

形式为[X-Cu-Y] [(SIMes)2 Cu]的杂多价铜酸盐(SIMes = 1,3-dimesitylimidazolin-2-ylnene,X和Y = Cl,CF 3,C 2 F 5的排列)通过使[(SIMes)Cu-X]和[(SIMes)Cu-Y]的混合物在CD 2 Cl 2溶剂中平衡来产生。铜酸盐相对于中性物质的溶解度特征允许新的铜酸盐的结构表征,包括混合的氟烷基化铜酸盐[(CF 3)Cu(C 2 F 5)] [(SIMes)2的第一个例子)铜]。氟烷基化铜酸盐的计算研究(DFT和CCSD(T))产生的Cu-C距离比烃类似物的Cu-C距离短-这种趋势在某些情况下可能与晶体学确定的值相矛盾。

更新日期:2020-04-21
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