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- Impact of ketone and amino on the inner-shell of guanine
- Zhu, Quan; Wang, Feng; Ivanova, Elena
- 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.
- Publication type
- Journal article
- Research centre
- Swinburne University of Technology.
- Journal of Synchrotron Radiation, Vol. 16, no. 4 (Jul 2009), pp. 545-552
- Publication year
- FOR Code(s)
- 0601 Biochemistry and Cell Biology; 020201 Atomic and Molecular Physics; 030402 Biomolecular Modelling and Design; 030702 Radiation and Matter
- Chemical shift; Condensed Fukui function; Guanine model molecules; Hirshfeld charge; Inner-shell ionization spectra
- International Union of Crystallography
- Publisher URL
- Copyright © 2009 International Union of Crystallography. Author's electronic reprint of the article reproduced here in accordance with the copyright policy of the publisher.
- Full text
- Peer reviewed