Theoretical Investigation of 6-Mercaptopurine Isomers' Adsorption on the Au(001) Surface: Revealing the Fate of Different Isomers.

Autor:	Ren H; Key Laboratory for Surface Engineering and Remanufacturing of Shaanxi Province, School of Chemical Engineering and School of Mechanical and Material Engineering, Xi'an University, Xi'an 710065, China., Cao X; Key Laboratory for Surface Engineering and Remanufacturing of Shaanxi Province, School of Chemical Engineering and School of Mechanical and Material Engineering, Xi'an University, Xi'an 710065, China., Zhang Y; Key Laboratory for Surface Engineering and Remanufacturing of Shaanxi Province, School of Chemical Engineering and School of Mechanical and Material Engineering, Xi'an University, Xi'an 710065, China., Chehelamirani M; Department of Chemistry, University of Calgary, 2500 University Drive NW, Calgary, Alberta, Canada T2N 1N4., Salahub DR; Department of Chemistry, University of Calgary, 2500 University Drive NW, Calgary, Alberta, Canada T2N 1N4.
Jazyk:	angličtina
Zdroj:	ACS omega [ACS Omega] 2019 Dec 30; Vol. 5 (1), pp. 610-618. Date of Electronic Publication: 2019 Dec 30 (Print Publication: 2020).
DOI:	10.1021/acsomega.9b03207
Abstrakt:	Density functional theory (DFT) calculations were performed for the adsorption of different isomers of 6-mercaptopurine on the Au(001) surface. All of the configurations of four thione and two thiol isomers were considered. The results show that the thione isomers adsorbed more strongly on the Au(001) surface compared with the thiol ones. In all of the configurations, the calculated binding energy of ma-8 is the largest, in which the S atom of 6-mercaptopurine binds strongly with one Au atom on the monodentate sites and 6-mercaptopurine retains a flat geometry, predominantly with an approximately 30° orientation between the C-S bond and the Au-Au bond of the catalyst. Additionally, the 6-mercaptopurines in ma-2 , mb-5 , and mc-3 also bind more strongly onto the surface, which show relatively higher stability on the surfaces, indicating a high preference for adsorption. Charge density differences and TDOS analyses for the four configurations also show that the electronic charges are accumulated between Au and S atoms in the Au-S bonds, indicating occurrence of adsorption and chemical-bond formation. Competing Interests: The authors declare no competing financial interest. (Copyright © 2019 American Chemical Society.)
Databáze:	MEDLINE
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