A comparative computational study of hydrogen and lithium-bonded complexes.
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 Cl[Single Bond]H bond in the ClH complexes, while bond contractions and blueshifts were obtained for the C[Single 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.
Department of Biological and Chemical Sciences, The University of the West Indies, Cave Hill Campus, PO Box 64, Bridgetown, Barbados. sacm@.mail.com
Sean A C
SA
McDowell
Rochelle C
RC
Marcellin
D004583:Electrons; D006859:Hydrogen / Q000737:chemistry*; D006860:Hydrogen Bonding / Q000187:drug effects; D008094:Lithium / Q000737:chemistry*; D008956:Models, Chemical; D011789:Quantum Theory; D013816:Thermodynamics
D006859:Hydrogen; D008094:Lithium