In this work,​​ molecular​​ receptor​​ (R)​​ which is a​​ Schiff​​ base​​ of naphthalene moiety tethered with diaminomalenonitrile (DAMN),​​ reported by Sankar et al.​​ (New J. Chem. 2014, 38, 923-926)​​ was studied​​ through density functional theory (DFT) and time-dependent density functional theory​​ (TD-DFT).​​ Absorption​​ spectra of neutral receptor (R) as well as​​ its deprotonated​​ form​​ (R)​​ were calculated using 6-311++G​​ (d,​​ p) basis set​​ in DFT/TD-DFT calculations.​​ Mullikan​​ charge distribution analysis was carried out in order to understand the​​ polarized nature of N-H bonds,​​ and​​ to locate the chemically significant regions​​ on the molecule.​​ Spectral modulations during anion recognition were attributed to the intramolecular charge transfer (ICT) enhancement and photoinduced electron transfer (PET) process.​​ The calculated​​ results were​​ further compared with the experimental data.

Key words:​​ Receptor, Fluoride, DFT, TD-DFT ICT, PET


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