title: Impact of ketone and amino on the inner shell of guanine.
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.
authors.affiliation: Center for Molecular Simulation, Faculty of Information and Communication Technologies, Swinburne University of Technology, Hawthorn, Melbourne, Victoria 3122, Australia.
authors.forename: Quan
authors.initials: Q
authors.lastname: Zhu
authors.forename: Feng
authors.initials: F
authors.lastname: Wang
authors.forename: Elena
authors.initials: E
authors.lastname: Ivanova
mesh_terms: D015075:2-Aminopurine / Q000737:chemistry; D004247:DNA / Q000737:chemistry / Q000528:radiation effects; D006147:Guanine / Q000737:chemistry* / Q000528:radiation effects; D019271:Hypoxanthine / Q000737:chemistry; D008956:Models, Chemical; D008958:Models, Molecular; D055668:Photochemical Processes; D011687:Purines / Q000737:chemistry; D011789:Quantum Theory; D013329:Structure-Activity Relationship; D017356:Synchrotrons
chemical_list: D011687:Purines; D019271:Hypoxanthine; D015075:2-Aminopurine; D006147:Guanine; D004247:DNA; C030985:purine