Abstract
The nature of interactions of pyridine with various hydrides (Y) (Y = HF, HCl, H 2O, H 2S, NH 3 and PH 3) is investigated using ab initio calculations. The contribution of attractive (electrostatic, inductive, dispersive) and repulsive (exchange) components to the interactions energy is analyzed by using symmetry-adapted perturbation theory (SAPT). With the exception of pyridine–PH 3 complexes, all the other pyridine–Y complexes favors σ N-type H-bonding. Interaction energy decomposition reveals that σ N-type complexes interactions are predominantly electrostatic in nature, while the dispersion and electrostatic interactions dominate the π-type complexes.
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