Abstract
In this study, density functional theory (DFT) is employed to analyze the properties of 16 azobenzene derivatives,assessing their potential as wettability switching materials. Inspired by K. Ichimura’s 2001 report onazobenzene-modified surface wettability, we explore the impact of photoisomerization-induced changes inmolecular dipole moments between cis and trans configurations of different azobenzene derivatives. In parentazobenzene molecule this process transforms non-polar molecule into a more hydrophilic cis form. The controlof surface wettability holds immense potential across diverse domains, such as industry, medicine, microbiology,electronics, and materials science. By harnessing this control, we can unlock the potential to createinnovative materials, elevate functionality, and boost efficiency. It enables to enhance product performance,improve adhesion, and achieve precision in liquid handling. Our investigation delves into the structural,electronic, and molecular aspects of all studied molecules utilizing the hybrid B3LYP functional withDFT-D3 dispersion correction and a 6-31++G(d, p) basis set, presenting promising azo-type structures forsurface wettability manipulation. Two azobenzene derivatives emerge as potential candidates, exhibitingtransformations during cis-trans photoisomerization — one towards increased hydrophilicity and the other inthe opposite direction.