Year: 2026
Type: article
Abstract: The growing demand for efficient and cost-effective nonlinear optical (NLO) materials has led to the exploration of nature-derived compounds and their potential applications in photonic devices. Naturally occurring curcuminoids are of particular interest due to their conjugated structures and biocompatibility. Among them, cyclocurcumin possesses a distinctive conjugated structure and electronic characteristics, making it an attractive candidate for NLO studies. In this work, ab initio- based density functional theory (DFT) calculations were used to determine the electronic and optical properties of cyclocurcumin. These properties were systematically compared with other curcuminoids using the CAM-B3LYP/6-311+G(d,p) computational approach. The NLO properties, including first ( \(\:\beta\:\) ) and second ( \(\:\gamma\:\) ) hyperpolarizabilities were examined under static and dynamic conditions (at wavelength ~ 632.8 nm). Computational results demonstrate that cyclocurcumin exhibits promising NLO responses in different solvent phases. In the static gas-phase \(\:\beta\:\) and \(\:\gamma\:\) of cyclocurcumin were calculated to be ~ \(\:\:33.709\) \(\:\times\:\:{10}^{-30}\) e.s.u. and \(\:\sim\:91.436\times\:\) \(\:{10}^{-36}\) e.s.u., respectively. The static gas phase \(\:\beta\:\) value is comparatively higher than those calculated for curcumin, demethoxycurcumin and bisdemethoxycurcumin. The frequency-dependent hyperpolarizability of cyclocurcumin are comparable to all the other curcuminoids. This study also shows that cyclocurcumin exhibits higher hyperpolarizability than the standard NLO material, urea ( \(\:\beta\:\:\sim\:0.367\times\:\:{10}^{-30}\:\) e.s.u. and \(\:\gamma\:\) ~ 2.632 \(\:\times\:\) 10 − 36 e.s.u.), in the static gas phase. In addition, theoretical absorption and Raman spectroscopic studies corroborate well with the NLO properties of curcuminoids. All these computational results confirm that cyclocurcumin is a promising computational NLO material candidate, with further experimental studies might pave the way for the photonics applications.
Source: Scientific Reports
Authors: Harini Ramesh, Sandeep Chakraborty
Institution: Vellore Institute of Technology University
Language: English
Field: Materials Science
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $2,690
Funder: VIT University
OpenAlex ID: W7220676278