The effects of polar solvents on structural, electronic, and optical properties of organic dyes

• Published in: International journal of quantum chemistry Vol. 122; no. 9
• Main Authors: Majid, Abdul, Kiran, Saba, Sandhu, Qurat‐ul‐Ain, Khan, Salahuddin, Khan, Shaukat
• Format: Journal Article
• Language: English
• Published: Hoboken, USA John Wiley & Sons, Inc 05-05-2022; Wiley Subscription Services, Inc
• Subjects: Absorption spectra; Acetonitrile; Chemistry; Conductors; Destabilization; DFT; Dipole moments; DSSC; Dyes; Ethanol; First principles; Molecular orbitals; Optical properties; Orbital stability; organic dyes; Physical chemistry; polar solvents; Quantum physics; Solvation; Solvents
• ISSN: 0020-7608; 1097-461X
• DOI: 10.1002/qua.26876

This study reports first principles investigations on effects of polar solvents acetonitrile, acetone, water, ethanol, and methanol on the structural, electronic, and optical properties of organic dyes named D1, D1A, D1B, and D1C. The solute‐solvent interaction studied via conductor like screening model revealed changes in structural parameters whereas dipole moment of all the dyes increased after immersing in the solvents. The relaxation of dyes structures in the solvents caused stabilization or destabilization of molecular orbitals which is responsible for spectral shifts in UV–visible absorption spectra. The absorbance and light harvesting efficiency of majority of dyes increased upon solvation which shows their suitability to use as sensitizer. The findings suggested that water is not a suitable solvent for the simulated dyes. The efficiency of solvated dyes D1, D1B, and D1C increased but that of D1B is decreased.
This work reports solvation effect on structural, electronic and optical properties of carbazole based organic dyes. The dye structure is polar hence we used polar, solvents acetonitrile, acetone, water, methanol, and ethanol and studied the interaction of dye structure with solvent with the theories relating solute‐solvent interaction.