C–X (X = Cl, Br, I) bond dissociation energy as a descriptor for the redispersion of sintered Au/AC catalysts
نویسندگان
چکیده
منابع مشابه
Could the "Janus-like" properties of the halobenzene CX bond (X˭Cl, Br) be leveraged to enhance molecular recognition?
The CX bond in halobenzenes (XCl, Br) exhibits a dual character, being electron-deficient along the CX direction, and electron-rich on its flanks. We sought to amplify both features by resorting to electron-withdrawing and electron-donating substituents, respectively. This was done by quantum chemistry (QC) computations in the recognition sites of three protein targets: farnesyl transferase, c...
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Highly correlated electronic wave functions within the Multi Reference Configuration Interaction (MRCI) approach are used to study the stability and the formation processes of the monohaloacetylenes HCCX and monohalovinylidenes C2HX (X = F, Cl, Br) in their electronic ground state. These tetra-atomics can be formed through the reaction of triatomic fragments C2F, C2Cl, and C2Br with a hydrogen ...
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The isomerization reactions of HOOX --> HOXO --> HXO2 (X = Cl, Br, I) have been studied by using the density functional theory. The breakage and formation of the chemical bonds of the titled reactions have been discussed by the topological analysis method of electronic density. The calculated results show that there is a transitional structure of a three-membered ring on each of the isomerizati...
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The 364 nm negative ion photoelectron spectra of CF2, CCl2, CBr2, and CI2 exhibit transitions to two different electronic states, the A1 and B1. The CF2 spectrum exhibits well-resolved transitions to both electronic states. In the cases of CCl2, CBr2, and CI2, the spectra exhibit extended, partially resolved vibrational progressions and the two states are overlapped, making a direct determinati...
متن کاملAb Initio Studies on the Interplay between Unconventional B•••X Halogen Bond and Lithium/Hydrogen/Halogen Bond in HB(CO)2•••XCN•••YF (X = Cl, Br; Y = Li, H, Cl) Complexes
In this paper, ab initio calculations were performed on the ternary complex formed by HB(CO)2, XCN (X = Cl, Br) and YF (Y = Li, H, Cl). In these complexes boron act as a non-classical electron donor to form a unconventional halogen bond. The cooperative effect between the B•••X halogen bond and lithium/hydrogen/halogen bond was investigated. The calculated results show that the B•••X and N•••Y ...
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ژورنال
عنوان ژورنال: Chinese Journal of Catalysis
سال: 2016
ISSN: 1872-2067
DOI: 10.1016/s1872-2067(16)62500-7