A DFT Study on Nitro Derivatives of Pyridine

Date

2010-01-01

Author

Türker, Burhan Lemi
Gumus, Selcuk
Atalar, Taner

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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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Citation Formats

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.