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Two very important compounds diethylstilbestrol (DESB) and diethylstilbestrol dimethyl ether (DESME) were studied in the present work. DFT theory with B3LYP functional was used to study the vibrational spectra in detail along with other quantum mechanical studies. The compounds were found to interact with graphene monolayer and the results show that there is enhancement in various physicochemical descriptors and enhancement of Raman modes. Enhancement of polarizability values of molecule-graphene complex systems is responsible for the enhancement in Raman intensity of different vibrational modes. The global reactivity descriptors were found out. The compounds are efficient non-linear active materials. DESB and DESME are docked with androgen receptor for prostate cancer and the amino acid interactions are reported UV spectra were simulated using TD-DFT and is used to predict the light-harvesting efficiency and their ability to act as photo sensitizers in solar cells.

Computational Studies, GERS, Photovoltaic Modelling and Molecular Docking Studies of Diethylstilbestrol and Its Methyl Ether