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Electronic structure of the azide group in 3′-Azido-3′- deoxythymidine (AZT) compared to small azide compounds

Chen, Fang-Fang and Wang, Feng 2009, Electronic structure of the azide group in 3′-Azido-3′- deoxythymidine (AZT) compared to small azide compounds, Molecules, vol. 14, no. 7, pp. 2656-2668, doi: 10.3390/molecules14072656.

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Title Electronic structure of the azide group in 3′-Azido-3′- deoxythymidine (AZT) compared to small azide compounds
Author(s) Chen, Fang-Fang
Wang, Feng
Journal name Molecules
Volume number 14
Issue number 7
Start page 2656
End page 2668
Total pages 13
Publisher M D P I AG
Place of publication Basel, Switzerland
Publication date 2009-07
ISSN 1420-3049
Keyword(s) azide
azidothymidine
density functional theory
electronic structures
Summary Theoretical calculations for some structural and electronic properties of the azide moiety in the nucleoside reverse transcriptase (RT) inhibitor 3′-azido-3′- deoxythymidine (AZT) are reported. These properties, which include geometrical properties in three dimensional space, Hirshfeld charges, electrostatic potential (MEP), vibrational frequencies, and core and valence ionization spectra, are employed to study how the azide group is affected by the presence of a larger fragment. For this purpose, two small but important organic azides, hydrazoic acid and methyl azide, are also considered. The general features of trans Cs configuration for RNNN fragments[1] is distorted in the large AZT bio-molecule. Hirshfeld charge analysis shows charges are reallocated more evenly on azide when the donor group R is not a single atom. Infrared and photoelectron spectra reveal different aspects of the compounds. In conclusion, the electronic structural properties of the compounds depend on the specific property, the local structure and chemical environment of a species.
Language eng
DOI 10.3390/molecules14072656
Field of Research 030701 Quantum Chemistry
030603 Colloid and Surface Chemistry
030402 Biomolecular Modelling and Design
Socio Economic Objective 970103 Expanding Knowledge in the Chemical Sciences
HERDC Research category C1.1 Refereed article in a scholarly journal
Copyright notice ©2009, The Authors
Free to Read? Yes
Use Rights Creative Commons Attribution licence
Persistent URL http://hdl.handle.net/10536/DRO/DU:30047887

Document type: Journal Article
Collections: Institute for Frontier Materials
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Every reasonable effort has been made to ensure that permission has been obtained for items included in DRO. If you believe that your rights have been infringed by this repository, please contact drosupport@deakin.edu.au.