Structural aspects, reactivity analysis, wavefunction based properties, cluster formation with helicene and subsequent detection from surface enhancement in Raman spectra of triclabendazole studies using first principle simulations

This manuscript aims to study the structure and the other physical and chemical properties of triclabendazole, which is used to treat liver flukes, with the help of electronic structure methods. With the help of density functional theory, the ground state geometry of the triclabendazole molecule was optimized using B3LYP functional along with aug-cc-pVDZ basis set. The reactivity descriptors were discussed in detail to evaluate the biological potential of the compound. The molecule was found to show excellent nonlinear optical properties when compared to standard molecules like urea and p-nitroacetanilide. Wavefunction dependent properties like ALIE, LOL, LIE etc. studies provided a lot of information regarding the electronic properties that are ample for predicting the bioactivity of the same molecule. The molecule gets adsorbed over the surface of the helicene nanocluster with slightly negative adsorption energy and shows an effective SERS mechanism.