Zhiping Qiu

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A density functional theory (DFT) study has been conducted to elucidate the mechanism of the rhodium(III)-catalyzed C-H activation of N-phenoxyacetamide, where the amido component of an internal oxidant serves as a leaving group. The impact of different substrates (alkynes versus cyclopropenes) on the reaction mechanism has been discussed in detail. The(More)
The mechanism of the Pd(OAc)2-catalyzed intramolecular C-H functionalization reaction involving CO/isonitrile insertion was investigated with the aid of density functional theory calculations at the B3LYP level. The similarity between the CO and isonitrile systems includes the following: (1) the anagostic bonding mechanism rather than the concerted(More)
The task of autonomous and robust design cannot be regarded as a single task, but consists of two tasks that have to be accomplished concurrently. First, the design should be found autonomously; this indicates the existence of a method which is able to find the optimal design choice automatically. Second, the design should be robust; in other words: the(More)
-A hybrid model of a probabilistic and non-probabilistic reliability theory is developed to predict the structural reliability when the probabilistic characteristics parameters of structural properties are imprecisely known. In this study, these parameters are described by appropriate ellipsoid. Interval of the structural reliability will be sought, i.e.(More)