K. P. Khare, R. Kathal, N. Shukla
Jun 8, 2021
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Journal
Materials Today: Proceedings
Abstract
Abstract Owing to the large surface area, high thermal stability and good conductivity, few polymers have emerged as potential candidate for the trace level detection of anticancer drugs. The present work explores the electronic properties and stability of aniline, 9 vinyl carbazole, and their copolymer (Ani-NVK), studied employing density functional theory (DFT) based approach. Analysis of stability and electronic characteristics of aniline-9 vinyl carbazole copolymer in comparison to the monomers show reduced HOMO-LUMO gap, variation in density of state (DOS) and decrease in total energy. It is observed that copolymerization enhances the designing capability of electrochemical polymeric sensor for detection, quantification, validation and determination of anti-cancer drugs in comparison to the sensors based on Aniline and 9 vinyl carbazole.