DFT and TD-DFT Study of Only First Diaminomalenonitrile Based Molecular Receptor for Fluoride Anion: Correlation of Calculated and Experimental Results
Abstract:In this work, the sensing mechanism of a novel anion receptor, 2-amino-((E)-(4-cyanobenzalidine) amino) maleonitrile reported by Sankar et al. (Analyst 138:4760-4763, 2013) was investigated theoretically with the help of density functional theory (DFT) and time-dependent density functional theory (TD-DFT). From the frontier molecular orbital analysis, it is reasonable to support the proposed charge transfer (ICT) enhancement in the receptor molecule in the presence of F−. A significant reduction in the energy … Show more
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