CLOPPA-IPPP analysis of cooperative effects in H-bonded molecular complexes. Application to intermolecular 2hJ(N,C) spin-spin coupling constants in linear (CNH)n complexes

CLAUDIA G. GIRIBET; MARTÍN C. RUIZ DE AZÚA

JOURNAL OF PHYSICAL CHEMISTRY A

American Chemical Society

Año: 2008 vol. 112 p. 4386 - 4393

1089-5639

The cooperative effects on NMR indirect nuclear coupling constants are analyzed by means of the IPPP-CLOPPA approach. The decomposition of the J coupling allows to classify these effects in those due to changes in the geometric structure and those that directly involve the transmission mechanisms. This latter contribution admits a further classification, taking into account its electronic origin. As an example, the cooperative effects on intermolecular 2hJ(N,C) couplings of the linear complexes (CNH)n (n=2,3,4) are discussed.