Solvatochromic shifts and solvent effects on the electronic and transport behaviour of 1-Chloro Adamantane

Abstract

Abstract Solvent influence on the photophysical and electronic properties of 1-Chloro Adamantane (CAD) are investigated using experimental and computational methods. Measured UV–vis absorption of CAD in various solvents exhibits substantial solvatochromatic shifts with respect to the solvent polarity. As a result of this, optical absorption of CAD undergoes the bathochromic shifts in the nonpolar solvents and hypsochromic shifts in the polar solvents with respect to polarity. Theoretical computations of EOM-CCSD and CIS quantum chemical methods calculated by means of SMD solvation model demonstrate the solvent influence on the electronic structure of CAD which are in good agreement with the experimental results. Computed results show prominent solvation effect on Lewis and non-Lewis occupancies. Large excited state dipole moment of the CAD in various solvation suggests excited states are more polarized than the ground state. In addition to this, molecular polarizabilities and energies of HOMO and LUMO show dominant solvent effects on the chemical reactivity of the CAD upon solvation. This solvent specific behaviour of CAD finds applications in optical filters with its significant hydrophobic nature.