Alkorta Ibon, Blanco Fernando, Elguero José
Instituto de Química Médica, CSIC, Juan de la Cierva, 3, E-28006 Madrid, Spain.
Magn Reson Chem. 2009 Mar;47(3):249-56. doi: 10.1002/mrc.2382.
Calculations of (1)J(NH), (1h)J(NH) and (2h)J(NN) spin-spin coupling constants of 27 complexes presenting N-H...N hydrogen bonds have allowed to analyze these through hydrogen-bond coupling as a function of the hybridization of both nitrogen atoms and the charge (+1, 0, - 1) of the complex. The main conclusions are that the hybridization of N atom of the hydrogen bond donor is much more important than that of the hydrogen bond acceptor. Positive and negative charges (cationic and anionic complexes) exert opposite effects while the effect of the transition states 'proton-in-the-middle' is considerable.
对27个存在N-H...N氢键的配合物的（1）J(NH)、（1H）J(NH)和（2H）J(NN)自旋-自旋耦合常数进行计算，使得能够通过氢键耦合来分析这些常数，该耦合是两个氮原子的杂化以及配合物电荷（+1、0、-1）的函数。主要结论是，氢键供体的N原子杂化比氢键受体的杂化重要得多。正电荷和负电荷（阳离子和阴离子配合物）产生相反的效应，而“质子在中间”过渡态的效应相当可观。
