화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.112, No.18, 4386-4393, 2008
CLOPPA-IPPP analysis of cooperative effects in hydrogen-bonded molecular complexes. Application to intermolecular (2h)J(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 (2h)J(N,C) couplings of the linear complexes (CNH)(n) (n = 2, 3, 4) are discussed.