CLOPPA-IPPP analysis of cooperative effects in hydrogen-bonded molecular complexes. Application to intermolecular 2hJ(N,C) spin-spin coupling constants in linear (CNH)n complexes.
The cooperative effects on NMR indirect nuclear coupling constants are analyzed by means of the IPPP-CLOPPA approach (where CLOPPA is the Contributions from Localized Orbitals within the Polarization Propagator Approach and IPPP is the Inner Projections of the Polarization Propagator). The decomposition of the J coupling allows one to classify these effects as 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.
Giribet
Claudia G
CG
Department of Physics, Facultad de Ciencias Exactas y Naturales, University of Buenos Aires, Ciudad Universitaria, Pab. I, (1428) Buenos Aires, Argentina. giribet@ df.uba.ar
Azúa
Martín C Ruiz de
MC
D004579:Electron Transport; D006860:Hydrogen Bonding; D009570:Nitriles / Q000737:chemistry*; D011789:Quantum Theory
D009570:Nitriles