Open AccessImpact of ketone and amino on the inner shell of guanine
Author(s) -
Zhu Quan,
Wang Feng,
Ivanova Elena
Publication year - 2009
Publication title -
journal of synchrotron radiation
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.172
H-Index - 99
ISSN - 1600-5775
DOI - 10.1107/s0909049509017063
Subject(s) - guanine , chemistry , molecule , moiety , hypoxanthine , ketone , shell (structure) , purine , stereochemistry , density functional theory , chemical shift , computational chemistry , organic chemistry , biochemistry , nucleotide , materials science , enzyme , composite material , gene
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.