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- W2362885144 abstract "The reaction mechanism of methyloxirane(PO) in hydrochloric acid(HCl) has been studied using density functional theory(DFT) at the B3LYP method and 6-311G(d,p) basis set.The geometries of reactants,transition states,intermediates and products have been optimized and verified by frequency analysis,and their energies were calculated.The transition states are affirmed by Intrinsic Reaction Coordinate(IRC) calculation as well.The calculation results show that there are two main channels in the reaction of PO with HCl and their primary products are 2-chloro-1-propanol and 1-chloro-2-propanol,the 1-chloro-2-propanol is the main product due to its relatively lower energy and activation barriers in channel b.The conclusion is in good agreement with the corresponding experimental result.In addition,it is thus theoretically proved the reaction mechanism of methyloxirane in hydrochloric acid." @default.
- W2362885144 created "2016-06-24" @default.
- W2362885144 creator A5083617730 @default.
- W2362885144 date "2012-01-01" @default.
- W2362885144 modified "2023-09-28" @default.
- W2362885144 title "A quantum chemistry study on the ring-opening reaction mechanism of methyloxirane in HCl solutions" @default.
- W2362885144 hasPublicationYear "2012" @default.
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