科研之友
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摘要
A computational study of hydrogen-bonded complexes of F(3)CH and C1H and of lithium-bonded complexes of F(3)CLi and ClLi, with small molecules such as N(2) and H(2)O was undertaken at the MP2/6-311++ G(d, p) level of theory. Bond extensions and redshifts were obtained for the Cl-H bond in the Cl-H complexes, while bond contractions and blueshifts were obtained for the C-H bond in the F(3)CH complexes. By contrast, bond extensions and blueshifts were obtained for all of the lithium-bonded species. These results were rationalized using a model derived from perturbation theory.
- 出版日期2010-10-14
