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- W1025003480 abstract "The structures, energies, atomic chaiges and IR spectra of complexes (CH2)2O…XY (X, Y = H, F, Cl, Br, and I) have been examined by means of ab initio molecular orbital theory at the second-order level of Moller-Plesset perturbation correction. It is found that the hydrogen bond O…H-X is non-linear. The attraction between X and the H atoms in oxirane ring causes O…H-X bond bending. The hydrogen bond slighdy weakens the bond strength of C-O, and leads the bending and stretching mode of IR to shift to the red. The calculation results show that there is no evidence of a significant extent of proton transfer to give (CH2)2OH+ …X- in the isolated complexes." @default.
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- W1025003480 date "1999-01-01" @default.
- W1025003480 modified "2023-09-24" @default.
- W1025003480 title "An MP2 study on pre-reactive complexes （CH 2 ） 2 O … XY （X,Y = H,F,Cl,Br,I）" @default.
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