Theoretical probe of low-valent uranium and transuranium complexes of a flexible small-cavity macroc

来源 :2016年理论与高性能计算化学国际会议(International Conference on Theoretical | 被引量 : 0次 | 上传用户：qq1256280577

【摘要】

：

　　The flexible small-cavity macrocycle,trans-calix[2]benzene[2]pyrrolide(H2L),has been found experimentally to complexate low-valent UⅢ and UⅣ with binding

【作者】

：

Zhe Bao Qing-Jiang Pan

【机构】

：

KeyLaboratoryofFunctionalInorganicMaterialChemistryofEducationMinistry,SchoolofChemistryandMaterials

【出处】

：

2016年理论与高性能计算化学国际会议(International Conference on Theoretical

【发表日期】

：

2016年1期

【关键词】

：

low-valent actinide flexible small-cavity macrocycle redox potential relativisti

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　　The flexible small-cavity macrocycle,trans-calix[2]benzene[2]pyrrolide(H2L),has been found experimentally to complexate low-valent UⅢ and UⅣ with binding pockets of bis(arene)and bis(pyrrolide),respectively.[1-5] This switchable coordination of the uranium center has been explored using relativistic density functional theory(DFT)in this work.

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Theoretical probe of low-valent uranium and transuranium complexes of a flexible small-cavity macroc

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