A comparative computational study of hydrogen and lithium-bonded complexes |
| |
Authors: | McDowell Sean A C Marcellin Rochelle C |
| |
Institution: | Department of Biological and Chemical Sciences, The University of the West Indies, Cave Hill Campus, PO Box 64, Bridgetown, Barbados. sacm@.mail.com |
| |
Abstract: | A computational study of hydrogen-bonded complexes of F(3)CH and C1H and of lithium-bonded complexes of F(3)CLi and CILi, 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 ClSingle Bond]H bond in the ClH complexes, while bond contractions and blueshifts were obtained for the CSingle Bond]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. |
| |
Keywords: | |
本文献已被 PubMed 等数据库收录! |
|