An MP2 study on pre-reactive complexes （CH2）2O … XY （X,Y = H,F,Cl,Br,I）

被引：0

作者：

林晨升

刘春万

机构：

[1] Fujian Institute of Research on the Structure of Matter

[2] Chinese Academy of Sciences

[3] State Key Laboratory of Structural Chemistry

[4] Fuzhou

[5] Fujian 350002

[6] China

来源：

ChineseJournalofChemistry | 1999年 / 06期

基金：

中国国家自然科学基金;

关键词：

Oxirane; non-linear hydrogen-bond; IR spectrum; MP2; method;

D O I：

暂无

中图分类号：

O621 [有机化学一般性问题];

学科分类号：

摘要：

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.

引用

页码：579 / 585 +3

页数：8

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