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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)
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)
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)
A detailed theoretical study for the poorly understood ion-molecule reaction of CHCl(-) with CS(2) is explored at the B3LYP/6-311++G(d,p) and CCSD(T)/6-311++G(3df,2p) (single-point) levels. Various possible reaction pathways are considered. On the doublet potential energy surface, five dissociation products are both thermodynamically and kinetically(More)
A detailed theoretical investigation for the ion-molecule reaction of HCN (+) with C 2H 2 is performed at the B3LYP/6-311G(d,p) and CCSD(T)/6-311++G(3df,2pd) (single-point) levels. Possible energetically allowed reaction pathways leading to various low-lying dissociation products are probed. It is shown that eight dissociation products P 1 (H 2C 3N (+)+H),(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)
Titan is the largest satellite of Saturn. In its atmosphere, CH4 is the most abundant neutral after nitrogen. In this paper, the complex doublet potential-energy surface related to the reaction between HCN+ and CH4 is investigated at the B3LYP/6-311G(d,p), CCSD(T)/6-311G++(3df,2pd)(single-point), and QCISD/6-311G(d,p) computational levels. A total of seven(More)