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Updated: Jun 22, 2026

Modification and Functionalization of the Guanidine Group by Tailor-made Precursors
Published on: April 27, 2017
Impact of ketone and amino on the inner shell of guanine
Quan Zhu1, Feng Wang, Elena Ivanova
1Center for Molecular Simulation, Faculty of Information and Communication Technologies, Swinburne University of Technology, Hawthorn, Melbourne, Victoria 3122, Australia.
Abstract:
Removal of the functional groups of guanine, i.e. ketone and amino, one by one produces model molecules of hypoxanthine, 2-aminopurine and unsubstituted purine. The impact of the ketone and amino moieties on guanine is revealed using their atomic-site-based inner-shell electronic properties and spectra. A density functional theory based model has been employed to study the model molecules. Electronic properties, such as Hirshfeld charges and inner-shell chemical shift, are found to be both site-dependent and moiety-dependent. The site-based inner-shell chemical shift of the species exhibits a simple linear correlation, although certain similarities among the model molecules regroup the species into two pairs of purine and 2-aminopurine, as well as hypoxanthine and guanine.
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