Quantum mechanical and photovoltaic studies on the cocrystals of hydrochlorothiazide with isonazid and malonamide

Theoretical calculations were done using density functional theory in order to determine vibrational frequencies, infrared and Raman intensities, MEP, NLO and NBO properties of the Hydrochlorothiazide-isoniazid (HCTA-IN) and Hydrochlorothiazide-malonamide (HCTA-MA) cocrystals. Electron donor-acceptor due to charge transfer mechanism has been scrutinized by the NBO investigation. First order hyperpolarizability of HCTA-IN and HCTA-MA are 19.86 and 7.80 times that of urea. The downshift of NH2, NH and C=O modes are due to strong hyper conjugative interactions are indicated in NBO analysis. TD-DFT analysis was used to generate the theoretical electronic spectra, which shows a charge transfer process between the thiazide and isoniazid in HCTA-IN complex. Light harvesting efficiency studies reveal efficient photosensitization potential and photochemical modeling proves the efficiency of the cocrystal to be used in dye sensitized solar cells. Title compounds are docked with glucocorticoid receptor (1NHZ) and peroxidase manganese-dependent I (1YYD). (C) 2019 Elsevier B.V. All rights reserved.