C. Maridevarmath, L. Naik, Veerabhadrayya S. Negalurmath
Jun 1, 2019
Citations
0
Influential Citations
13
Citations
Journal
Chemical Data Collections
Abstract
Abstract The synthesis, photophysical, DFT and solvent effect studies on novel benzofuran derivative namely, (5-methyl-benzofuran-3-yl)-acetic acid hydrazide [5MLBH] are reported. The probe is characterized by 1H NMR, 13C NMR, IR and mass spectral methods. Absorption and fluorescence maxima of 5MLBH are determined for different solvents of varying polarity and solvatochromic behavior and dipole moments are investigated. Results indicate that, excited state dipole moment (μe) values are higher than ground state dipole moment (μg) values and suggest that, probe molecule 5MLBH is more polar in excited state than ground state. Energy band gap is determined from HOMO-LUMO and absorption threshold wavelengths. Using HOMO-LUMO energies, chemical hardness of probe molecule is estimated. From DFT molecular electrostatic potential (MESP) plots, electrophilic site and nucleophilic site were identified. Using Catalan parameters, solute-solvent interactions were analyzed. Preliminary investigations suggest, probe 5MLBH may be considered as potential candidate for luminescence materials, fluorescent probes and for designing non-linear optical materials in future.