A novel molecular descriptor, TG index, for calculating the detonation properties of explosives
INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY, cilt.50, sa.2, ss.141-148, 2011 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 50 Sayı: 2
- Basım Tarihi: 2011
- Dergi Adı: INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.141-148
- Van Yüzüncü Yıl Üniversitesi Adresli: Evet
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.