Giribet Claudia G, Azúa Martín C Ruiz de
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
J Phys Chem A. 2008 May 8;112(18):4386-93. doi: 10.1021/jp712113y. Epub 2008 Apr 15.
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.
采用IPPP - CLOPPA方法（其中CLOPPA是极化传播子方法中定域轨道的贡献，IPPP是极化传播子的内投影）分析了对核磁共振间接核耦合常数的协同效应。J耦合的分解使人们能够将这些效应分类为由于几何结构变化引起的效应和直接涉及传输机制的效应。考虑到其电子起源，后一种贡献允许进一步分类。作为一个例子，讨论了线性配合物(CNH)n（n = 2, 3, 4）对分子间2hJ(N,C)耦合的协同效应。
