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A DFT Study on Nitro Derivatives of Pyridine
Date
2010-01-01
Author
Türker, Burhan Lemi
Gumus, Selcuk
Atalar, Taner
Metadata
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The heat of formation values of all possible nitro derivatives of pyridine have been calculated by the application of various density functional theory (DFT) methods by a proper isodesmic reaction. The heat of formation data trends in series are found to be independent of the selected DFT method, although some differences have been observed in value. Total energies and nucleus-independent chemical shift (NICS(0)) values have also been calculated in order to jugde the aromatic stabilities for the nitropyridine derivatives. Moreover, a novel topological (Turker-Gumus, TG) index has been defined for modeling the detonation properties of the explosives.
Subject Keywords
Physics and Astronomy (miscellaneous)
URI
https://hdl.handle.net/11511/57359
Journal
JOURNAL OF ENERGETIC MATERIALS
DOI
https://doi.org/10.1080/07370650903273224
Collections
Department of Chemistry, Article
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B. L. Türker, S. Gumus, and T. Atalar, “A DFT Study on Nitro Derivatives of Pyridine,”
JOURNAL OF ENERGETIC MATERIALS
, pp. 139–171, 2010, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57359.