Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9577833 | Chemical Physics Letters | 2005 | 4 Pages |
Abstract
The interaction between the methyl radical with hydrogen cyanide and hydrogen iso-cyanide is reported at several ab initio levels of theory. Four structures are studied: two hydrogen-bonded (H3Câ¯HCN and H3Câ¯HNC) and two covalent-bonded (H3C-NCH and H3C-CNH) structures. It is shown that hydrogen cyanide forms a weak hydrogen bond with the methyl radical (DeCP=â1.3kcal/mol), while its covalent-bonded isomer is mostly unbound with respect to the fragments ground state (DeCP=+0.5kcal/mol). The ground state of the hydrogen isocyanide complexed with the methyl radical is found to be a covalent-bonded complex (DeCP=â25.5kcal/mol), whereas its hydrogen-bonded isomer is only a weak complex (DeCP=â2.2kcal/mol).
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
M. Solimannejad, M.E. Alikhani,