A novel molecular descriptor, TG index, for calculating the detonation properties of explosives


TÜRKER B. L. , Gümüş S.

INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY, cilt.50, ss.141-148, 2011 (SCI İndekslerine Giren Dergi)

  • Cilt numarası: 50 Konu: 2
  • Basım Tarihi: 2011
  • Dergi Adı: INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY
  • Sayfa Sayısı: ss.141-148

Özet

A novel molecular descriptor index, viz., TG index, has been defined for modeling and estimation of detonation parameters of explosives. The index is simple to calculate, unique for each molecule and is applicable to the heteroatom containing species. The results of the correlation analyses of the TG index with the explosion data indicate that the TG index can be a very successful tool for prediction of the detonation parameters of explosives, within the limit of very small percent errors.