Detailed benchmark ab initio mapping of the potential energy surfaces of the X + C2H6 [X = F, Cl, Br, I] reactions
نویسندگان
چکیده
منابع مشابه
Ab initio study of hydrated potassium halides KX(H2O)1-6 (X=F,Cl,Br,I).
The ionic dissociation of salts was examined with a theoretical study of KX (X=F,Cl,Br,I) hydrated by up to six water molecules KX(H2O)n (n=1-6). Calculations were done using the density functional theory and second order Møller-Plesset (MP2) perturbational theory. To provide more conclusive results, single point energy calculations using the coupled cluster theory with single, double, and pert...
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Radicals such as CH2XCH2, where X is a halogen, play an important role in the stereochemical control observed in many chemical reactions. To elucidate the origin of the stereoselectivity, we calculated the structures and potential energy surfaces of the haloethyl radicals (CH2XCH2, X ) F, Cl, Br, I) using ab initio quantum mechanics [HF, local MP2, DFT (both B3PW91 and B3LYP)]. We find that the...
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We have computed consistent benchmark potential energy surfaces (PESs) for the anti-E2, syn-E2, and SN2 pathways of X(-) + CH3CH2X with X = F and Cl. This benchmark has been used to evaluate the performance of 31 popular density functionals, covering local-density approximation, generalized gradient approximation (GGA), meta-GGA, and hybrid density-functional theory (DFT). The ab initio benchma...
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Accurate 0 K enthalpies have been calculated for reactions of mercury with a series of small iodine-containing molecules (I2, IBr, ICl, and IO). The calculations have been carried out with the coupled cluster singles and doubles method with a perturbative correction for connected triple excitations [CCSD(T)] using sequences of correlation consistent basis sets and accurate relativistic pseudopo...
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ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2019
ISSN: 1463-9076,1463-9084
DOI: 10.1039/c8cp06445h