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Abstract Intra- and intermolecular hydrogen bonding interactions in some pyridine-based complexes that have R groups without (H, –C2H5, and –C4H9) and with (−C2H3, –C4H5, –C6H7, and –C8H9) π-conjugated system were… Click to show full abstract
Abstract Intra- and intermolecular hydrogen bonding interactions in some pyridine-based complexes that have R groups without (H, –C2H5, and –C4H9) and with (−C2H3, –C4H5, –C6H7, and –C8H9) π-conjugated system were investigated using quantum mechanical calculations to know role of resonance on strength of interactions. Geometrical parameters and electronic properties based on atoms in molecules (AIM) analysis were studied to interpret the interactions. Also, aromaticity of the rings of the complexes was evaluated using aromatic fluctuation index (FLU) and para-delocalization index (PDI) to connect the mentioned benchmark to energy of the hydrogen bond interactions. Indeed, localized molecular orbital energy decomposition analysis (LMO-EDA) was employed to realize contribution of components of energy in stability of the complexes.
Journal Title: Journal of Molecular Structure
Year Published: 2020
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