A Theoretical Investigation of TNT in Different Phases by Using DFT
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Tarih
2019
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
DergiPark
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
2,4,6-Trinitrotoluene (TNT) is an important aromatic organic based explosives. The computational analysis of the effect of phases (ethanol, methanol, and water) is essential to determine the sensitivity of it. In this study; I investigate the stability, the reactivity of TNT in different phases by using density functional theory (DFT). The results suggest optimization approaches for TNT based on DFT methods B3LYP functional and 6-31G containing polarizing functions (d,p) basis set for these explosives by selecting the sensitive phase of the explosive analyte. © 2019. All Rights Reserved.
Açıklama
Anahtar Kelimeler
DFT; ethanol; methanol; TNT; water
Kaynak
Turkish Computational and Theoretical Chemistry
WoS Q Değeri
Scopus Q Değeri
Q3
Cilt
3
Sayı
1
