4(3IP)BC Iodinated Coumarin Derivative Dipole Moments by a Solvatochromic Shift Method and DFT Approach

Iodinated coumarin derivative 4(3-Iodo-phenoxymethyl)-benzo[h]-chromen-2-one [4(3IP)BC] biologically active molecule was synthesized and studied in the effect of pure solvents in ambient conditions. Computing µ _e dipole moment of state of excitement and state of ground µ _g with Lippert, Bakhshiev, and Kawaski-Chamma-Vialet equations were carried out in pure alcohol and general solvents by the solvatochromic shift method. The dipole moment change was determined through the polarity of solvent of Reichardt microscopic. A computational study was performed with the Gaussian 16W program. The CAM-DFT/B3LY approach was used to perform optimization geometry. In experimental and theoretical concepts, the moments of dipole of molecule in excited states were greater than that of ground state. The photophysical properties studied for intermolecular charge transfer, UV visible spectra with different solvents and the NLO parameters of 4(3IP)BC molecule for nonlinear optical property. Iodine-based Coumarin derivatives have many more applications in cancer therapy.