Characterization of sensing parameters of sulfanilamide drug by ZnO nanocage based on the quantum chemical study. (4th July 2021)

• Record Type: Journal Article
• Authors: Yang, Tianying; Luo, Pengfei; Sarkar, A.
• Is Part Of: Journal of sulfur chemistry. Volume 42:Number 4(2021)
• Page Start: 369
• Page End: 382
• Publication Date: 2021-07-04
• Subjects: Zinc oxide -- adsorption energy -- sulfanilamide -- molecular orbitals -- LUMO; Sulfur -- Periodicals; Chemistry, Inorganic -- Periodicals; 546.72305
• DOI: 10.1080/17415993.2021.1887189
• Languages: English
• ISSNs: 1741-5993

Abstract

Abstract : Quantum chemical calculations were employed to investigate the characterization sensing parameters of a sulfanilamide (SA) drug with a zinc oxide (ZnO) nanocage. To locate the most stable configurations, the different sides of the SA drug interacting with the ZnO surface were minimized and the adsorption energy was computed to be approximately −69.08 kJ/mol in the most stable configuration. Also, to understand the nature of interaction in the SA+ ZnO complex, the charge transfer behavior was investigated based on NBO analysis. The NBO results show that charge transfer is from the SA drug to the ZnO surface. Furthermore, the analysis of HOMO and LUMO molecular orbitals show that the electron densities were located in the ZnO nanocage and the SA drug, respectively. Finally, the electrical conductivity on the ZnO nanocage was increased by the absorption of the SA drug by approximately 31.07% in the most stable configurations and this parameter can be used as a signal for the detection of the SA drug. GRAPHICAL ABSTRACT: UF0001