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A theoretical structural analysis of the factors that affect 1 J NH , 1h J NH and 2h J NN in N–H···N hydrogen‐bonded complexes
Author(s) -
Alkorta Ibon,
Blanco Fernando,
Elguero José
Publication year - 2009
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.2382
Subject(s) - chemistry , hydrogen bond , hydrogen , proton , hydrogen atom , coupling constant , cationic polymerization , crystallography , acceptor , coupling (piping) , atomic physics , molecule , group (periodic table) , physics , organic chemistry , particle physics , quantum mechanics , condensed matter physics , mechanical engineering , engineering
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. Copyright © 2008 John Wiley & Sons, Ltd.