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Sensing the cathinone drug concentration in the human body by using zinc oxide nanostructures: a DFT study

Xu, W and Cao, H and Chen, H and Yang, Y and Sarkar, A (2020) Sensing the cathinone drug concentration in the human body by using zinc oxide nanostructures: a DFT study. In: Structural Chemistry .

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Official URL: https://dx.doi.org/10.1007/s11224-020-01611-y


The capability of zinc oxide, ZnO, nanocage to adsorb cathinone (CA) drug was evaluated by density functional theory, DFT method. Having considered all energetically favorable adsorption sites, it was observed that the adsorption process through �NH2 position of the drug occurred over zinc atoms of ZnO with most negative energy value compared with that of the other sides. The charge transfer direction was from ZnO to CA molecule based on natural bond orbital, NBO, approach. Projected density of states, PDOS, analysis showed that physical bonds are formed during adsorption as well. Considering the involved molecular orbitals of interacting species, it was found that LUMO is localized on CA molecules. The regions of highest electron density were located on ZnO in the most stable configuration of CA�ZnO. Since the CA adsorption significantly changes the electrical conductivity of ZnO nanocage, this substrate can be proposed as a sensor of CA drug. The results show that the sensor response of ZnO is about 5681 which can be experimentally verified. © 2020, Springer Science+Business Media, LLC, part of Springer Nature.

Item Type: Journal Article
Publication: Structural Chemistry
Publisher: Springer
Additional Information: The copyright of this article belongs to Springer
Department/Centre: Others
Date Deposited: 21 Sep 2020 05:46
Last Modified: 21 Sep 2020 05:46
URI: http://eprints.iisc.ac.in/id/eprint/66506

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