Electronic Structure of the Azide Group in 3¢-Azido-3¢-deoxythymidine (AZT) Compared to Small Azide Compounds
作者： Fang-Fang Chen , Feng Wang
DOI: 10.3390/MOLECULES14072656
关键词:
摘要: Theoretical calculations for some structural and electronic properties of the azide moiety in nucleoside reverse transcriptase (RT) inhibitor 3'-azido-3'- deoxythymidine (AZT) are reported. These properties, which include geometrical three dimensional space, Hirshfeld charges, electrostatic potential (MEP), vibrational frequencies, core valence ionization spectra, employed to study how group is affected by presence a larger fragment. For this purpose, two small but important organic azides, hydrazoic acid methyl azide, also considered. The general features trans Cs configuration RNNN fragments(1) distorted large AZT bio-molecule. charge analysis shows charges reallocated more evenly on when donor R not single atom. Infrared photoelectron spectra reveal different aspects compounds. In conclusion, compounds depend specific property, local structure chemical environment species.
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