Ionic, Charge Transfer Interactions, Reactivity of the NLO Molecule Morpholinium Perchlorate Comparison with Morpholinium Derivatives Using DFT Method

C. L. Shiny,A. Arun Kumar,C. Dabora Vincy,X. D. Divya Dexlin,J. D. Deephlin Tarika,T. Joselin Beaula

JOURNAL OF MOLECULAR STRUCTURE（2023）

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摘要

•Hirshfeld surface analysis reveals the hydrogen bond interaction.•NBO analysis validates the stability and charge delocalization of the molecule.•FMO energy gap reflects the chemical reactivity of molecule.•DORI analysis indicates intra- and intermolecular interactions.

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关键词

Ionic interactions,Density overlap region indicator analysis,NLO effects

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