Utilization of methyclothiazide adsorbed with malonamide for quantum chemical applications: A DFT and DFT-D2/D3 studies

Abstract

Herein, cost-effective and reliable predictions were made for the optical and electronic properties of the combination of methyclothiazide and melonamide. Interactions between both the title molecules were computationally investigated. The combined structure of both molecules shows the occurrence of immense intramolecular charge transfer from melonamide toward methyclothiazide. Reduction in the band gap of the complex shows the stability of the complex. The combination of methyclothiazide and melonamide gave a red shift in the absorption wavelength to 250 nm. The higher Fourier transform infrared modes corresponding to the -NH bonds of methyclothiazide suggest these groups are suitable adsorption sites for the physisorption of melonamide. The values of first-order hyperpolarizability of the complex were found to be increased to 413.11 au as compared to that of probe methyclothiazide (286.07 au) and melonamide (73.94 au). The observed escalation in the first-order hyperpolarizability shows the potential capability of the proposed combination to be used as strong nonlinear optical materials.