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Structural and electronic effects on one-bond spin-spin coupling constants 1 J (B-N), 1 J (B-H), and 1 J (B-F) for complexes of nitrogen bases with BH3 and its fluoro-substituted derivatives

AuthorsDel Bene, Janet E.; Alkorta, Ibon ; Elguero, José ; Mó, O.; Yáñez, M.
Issue Date2010
PublisherAmerican Chemical Society
CitationThe journal of physical chemistry, A, Molecules, spectroscopy, kinetics, environment & general theory 114: 12775- 12779 (2010)
AbstractAb initio equation-of-motion coupled cluster (EOM-CCSD) one-bond spin-spin coupling constants 1J(B-N), 1J(B-H), and 1J(B-F) have been evaluated for complexes X:BHnF 3-n with X = N2, NCH, NCLi, H2CNH, NF 3, and NH3, for n = 0-3. These complexes can be classified as either covalent or van der Waals complexes, on the basis of their binding energies and B-N distances. 1J(B-N) for covalent complexes varies significantly from -19 to +9 Hz, whereas 1J(B-N) is less than 2 Hz for van der Waals complexes. An absolute value of 1J(B-N) of 3 Hz or greater indicates that the complex is covalently bonded, but a small value of this coupling constant does not necessarily mean that it is a van der Waals complex, in view of the variation among these complexes found for 1J(B-N) as a function of the B-N distance. Deformation of the boron acid upon complex formation and electron donation by the nitrogen base has opposing effects on both 1J(B-H) and 1J(B-F). These effects are relatively small in van der Waals complexes. In covalent complexes, electron donation has the dominant effect on 1J(B-H), and on 1J(B-F) in complexes with BH2F and BHF2, but acid deformation has the dominant effect on 1J(B-F) in complexes with BF3. Values of both 1J(B-H) and 1J(B-F) reflect the van der Waals or covalent nature of the B-N bond. © 2010 American Chemical Society.
Identifiersdoi: 10.1021/jp1085747
issn: 1089-5639
Appears in Collections:(IQM) Artículos
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