Hui-Ling Liu

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A detailed theoretical study is performed at the B3LYP/6-311G(d,p) and G3B3 (single-point) levels as an attempt to explore the reaction mechanism of CH with C(3)H(6). It is shown that the barrierless association of CH with C(3)H(6) forms two energy-rich isomers CH(3)-cCHCHCH(2) (1), and CH(2)CH(2)CHCH(2) (4). Isomers 1 and 4 are predicted to undergo(More)
Noble metal nanocrystals have been extensively utilized as promising catalysts for chemical transformations and energy conversion. One of their significant applications lies in electrode materials in fuel cells (FCs) due to their superior electrocatalytic performance towards the reactions both on anode and cathode. Nowadays, tremendous efforts have been(More)
The racemic alcohols 3-chloro-1-(2-thienyl)-1-propanol, 3-chloro-1-phenylpropanol, and 1-chloro-3-(3,4-difluorophenoxy)-2-propanol were converted into a mixture of one enantiomer as butanoate and the other as alcohol by lipase catalysis. Subsequent Mitsunobu esterification without separation proceeded with inversion of the unreacted alcohols to give high(More)
A detailed doublet potential energy surface for the reaction of CH with CH(3)CCH is investigated at the B3LYP/6-311G(d,p) and G3B3 (single-point) levels. Various possible reaction pathways are probed. It is shown that the reaction is initiated by the addition of CH to the terminal C atom of CH(3)CCH, forming CH(3)CCHCH 1 (1a,1b). Starting from 1 (1a,1b),(More)
The secondary effluent from a municipal sewage treatment plant was fractionated into three parts: the dissolved, the near-colloidal and the suspended. The variation of each composition was investigated individually during winter, spring and summer. The fractionation study revealed that the dissolved COD and DOC accounted for 78.2%-86.5% of total COD and(More)
The complex doublet potential energy surface for the ion-molecule reaction of HCN(+) with C(2)H(4) is investigated at the B3LYP/6-311G(d,p) and CCSD(T)/6-311++G(3df,2pd) (single-point) levels. The initial association between HCN(+) and C(2)H(4) forms three energy-rich addition intermediates, 1 (HCNCH(2)CH(2)(+)), 2 (HC-cNCH(2)CH(2)(+)), and 3(More)
A general comparison of fundamental distinctions between the FeO(2+) and FeS(2+) complexes in an identical cyanide or isocyanide ligand environment for methane hydroxylation has been probed computationally in this work in a series of hypothetical [Fe(IV)(X)(CN)5](3-), [Fe(IV)(X)(NC)5](3-), (X = O, S) complexes. We have detailed an analysis of the geometric(More)
The reaction mechanism of the Rh-catalyzed [4 + 2] annulation of 4-alkynals with isocyanates is unraveled using density functional calculations. The reaction mechanisms of the model system and the real substituted system have been investigated and the results are compared. From our theoretical results based on the model and real substituted system, it is(More)
A detailed theoretical study of the potential energy surface of poorly understood ion-molecule reaction of NH(2)(-) and O(2) (a(1)Δ(g)) is explored at the density functional theory B3LYP/6-311++G(d,p), ab initio of QCISD/6-311++G(d,p) and CCSD(T)/6-311++G(3df, 2pd) (single-point) theoretical levels for the first time. It is shown that there are six total(More)