Role of the solvent polarity on the optical and electronic characteristics of 1-iodoadamantane

Abstract

The natural absorbance caused by the chromophore and chemical behavior of 1-iodoadamantane is highly influenced by the polarity of different solvent environments. This gives rise to the solvatochromatic shifts in the optical absorption and electronic structure and the experimentally measured UV-vis absorption spectra show significant solvatochromic shifts with respect to the solvent polarity. The absorption shift for both σ to σ*and n to σ* electronic transitions are more dominant in polar solvents than in nonpolar solvents. To obtain a better understanding of the impact of solvent polarity on the 1-iodoadamantane at the molecular level, computational calculations were carried out through implicit solvation. According to this, changes in the HOMO and LUMO energies and electron density distributions of various solvent continuums demonstrate the influence of solvent polarity on the HOMO and LUMO energy levels of the chemical system. This also shows an increment in the HOMO–LUMO gap with respect to the polarity of the solvent.