Characterization of dihydrogen-bonded D–H⋯H–A complexes on the basis of infrared and magnetic resonance spectroscopic parameters
作者： Hubert Cybulski , Magdalena Pecul , Joanna Sadlej , Trygve Helgaker
DOI: 10.1063/1.1597633
关键词: Infrared spectroscopy 、 Density functional theory 、 Hydrogen bond 、 van der Waals force 、 Interaction energy 、 Coupling constant 、 Intramolecular force 、 Physical chemistry 、 Atomic physics 、 Infrared 、 Chemistry
摘要: The structural, energetic, and spectroscopic properties of the dihydrogen-bonded complexes LiH⋯H2, LiH⋯CH4, LiH⋯C2H6, LiH⋯C2H2 are investigated. In particular, interaction energy is decomposed into physically meaningful contributions, calculated vibrational frequencies, magnetic resonance shielding constants, inter- intramolecular spin–spin coupling constants analyzed in terms their correlation with energy. Unlike other three complexes, which can be classified as weak van der Waals complex resembles a conventional hydrogen-bonded system. complexation-induced changes frequencies correlate energy, does reduced 2hJHX between proton LiH hydrogen or carbon nucleus donor, while 1hJHH do not calculations have been carried out using Moller–Plesset perturbation ...
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