A DFT Study on Nitro Derivatives of Pyridine


TÜRKER B. L. , Gumus S., Atalar T.

JOURNAL OF ENERGETIC MATERIALS, vol.28, no.2, pp.139-171, 2010 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 28 Issue: 2
  • Publication Date: 2010
  • Doi Number: 10.1080/07370650903273224
  • Title of Journal : JOURNAL OF ENERGETIC MATERIALS
  • Page Numbers: pp.139-171
  • Keywords: heat of formation, isodesmic reaction, NICS, nitropyridines, topological index, DENSITY-FUNCTIONAL CALCULATIONS, INDEPENDENT CHEMICAL-SHIFTS, DETONATION PROPERTIES, THERMODYNAMIC PROPERTIES, PYROLYSIS MECHANISMS, ENERGETIC COMPOUNDS, IMPACT SENSITIVITY, AB-INITIO, PART I, HEATS

Abstract

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.