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22 May 2023 Computation study for the synthesis of carbazole based molecularly imprinted polymers for the analysis of synthetic cannabinoids
Mohammad Baqer, Guzman Gil-Ramirez, Jose Gonzalez-Rodriguez
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Proceedings Volume 12327, SPIE Future Sensing Technologies 2023; 123271N (2023) https://doi.org/10.1117/12.2665676
Event: SPIE Future Sensing Technologies, 2023, Yokohama, Japan
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Abstract
There is an increasing need for the development of instrumentation and approaches for fast identification for novel psychoactive substances (NPS). Most NPS have an ambiguous legal status and are often sold in the form of healthy herbs to the public. Up until December 2021, synthetic cannabinoids (SC) constituted 29% of the known NPS, according to the United Nations office on drugs and crime. Various instrumentation and methods are well-known to identify these drugs, however they are mainly benchtop instruments difficult to be taken to the crime scene. The increasing use of molecularly imprinted polymers (MIPs) in forensic science and the need for portable instruments have been paired in previous research from our group to design small sensors for identification of different molecules of forensic interest. Computational calculations are produced to study the electronic binding energies between polymer and template (NPS). This study was developed by using the density functional theory (DFT) with the B3LYP/6-31G level to calculate the electronic binding energies. The template used in the calculations was the synthetic cannabinoid Apinaca (AKB-48). Carbazole was the monomer found to be the best for the synthesis of the MIP. Our present work presents the computational design of the polymers and the results achieved, as a first step in the fabrication of the sensor.
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Mohammad Baqer, Guzman Gil-Ramirez, and Jose Gonzalez-Rodriguez "Computation study for the synthesis of carbazole based molecularly imprinted polymers for the analysis of synthetic cannabinoids", Proc. SPIE 12327, SPIE Future Sensing Technologies 2023, 123271N (22 May 2023); https://doi.org/10.1117/12.2665676
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KEYWORDS
Polymers
Chemistry
Psychoactive substances
Forensic science
Computer simulations
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