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, PETARTIGO