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Vol. 35 No. 3 (2023): Vol 35 Issue 3, 2023

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Quantum Molecular Descriptors of 6-Thioguanine Adsorbed PPy-PNVK Conducting Polymer: A DFT Analysis

https://doi.org/10.14233/ajchem.2023.26920
Kirtesh Pratap Khare
Department of Chemistry, Amity School of Engineering & Technology, Amity University, Gwalior-474005, India ; Advanced Materials Research Group, Materials Synthesis and Sensor Design Laboratory, ABV-Indian Institute of Information Technology and Management, Gwalior-474015, India
Rachana Kathal
Department of Chemistry, Amity School of Engineering & Technology, Amity University, Gwalior-474005, India
Neelima Shukla
Department of Chemistry, Shrimant Madhavrao Scindia Government Model Science College, Gwalior-474002, India
Reena Srivastava
Advanced Materials Research Group, Materials Synthesis and Sensor Design Laboratory, ABV-Indian Institute of Information Technology and Management, Gwalior-474015, India
Anurag Srivastava
Advanced Materials Research Group, Materials Synthesis and Sensor Design Laboratory, ABV-Indian Institute of Information Technology and Management, Gwalior-474015, India

Corresponding Author(s) : Kirtesh Pratap Khare

kirteshkhare01@gmail.com

Asian Journal of Chemistry, Vol. 35 No. 3 (2023): Vol 35 Issue 3, 2023

Abstract

6-Thioguanine (6-TG) is an important drug to cure cancer with fierce adverse effects on human being, necessitating its frequent monitoring. Present work reports the computational analysis of a copolymer (PPy-PNVK), synthesized using polypyrrole (PPy) and poly(9-vinyl carbazole) (PNVK) host polymers. The sensing ability of these polymers for 6-TG, has been performed through the DFT formulated ab initio approach employing the generalized gradient approximations (GGA), considering the revised-Perdew, Burke and Ernzerh (rPBE) pattern of parameters. The suitability of these polymers for 6-TG sensing application, has been assessed by analyzing the variations in the HOMO-LUMO gaps, density of state (DOS), Mulliken population, molecular energy spectrum (MES), adsorption energy (Eads), bond variation, chemical reactivity of the surface, the recovery time (τ) and the electron density plots. The estimated negative adsorption energy confirms the physisorption and stability of 6-TG on PPy, PNVK and their copolymer counterpart. Considering the recovery time, range of detection, reusability and quantum molecular descriptors as an important sensing parameters, it has been observed that the computationally synthesized copolymer is relatively better in comparison to its host polymers.

Keywords

6-Thioguanine polypyrrole Poly(9-vinyl carbazole) Copolymer Molecular energy spectrum Recovery time
Pratap Khare, K., Kathal, R., Shukla, N., Srivastava, R., & Srivastava, A. (2023). Quantum Molecular Descriptors of 6-Thioguanine Adsorbed PPy-PNVK Conducting Polymer: A DFT Analysis. Asian Journal of Chemistry, 35(3), 555–562. https://doi.org/10.14233/ajchem.2023.26920
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