A DFT Study on Nitro Derivatives of Pyridine

Turker L., Gumus S., Atalar T.

JOURNAL OF ENERGETIC MATERIALS, cilt.28, sa.2, ss.139-171, 2010 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 28 Sayı: 2
  • Basım Tarihi: 2010
  • Doi Numarası: 10.1080/07370650903273224
  • Dergi Adı: JOURNAL OF ENERGETIC MATERIALS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.139-171
  • Anahtar Kelimeler: 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
  • Van Yüzüncü Yıl Üniversitesi Adresli: Evet

Özet

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.