A theoretical investigation of TNT in different phases   by using DFT

Faik GÖKALP

doi:https://doi.org/10.33435/tcandtc.455731

Makale detayları

A theoretical investigation of TNT in different phases by using DFT

Yazarlar:

Faik GÖKALP

Yayıncı:

Koray SAYIN

Dergi:

Turkish Computational and Theoretical Chemistry 2019 Vol.3 Issue 1, pp.1-4

Belge Tipi:

Makale

Yayın Tarihi:

6/2019

Belge Dili:

İngilizce

Document ID (Org No.):

2000628452

Sıklık:

Üç Yıllık

eISSN:

2602-3237

pISSN:

2587-1722

DOI:

https://doi.org/10.33435/tcandtc.455731

Özet:

 


2,4,6-Trinitrotoluen
(TNT)  is an important aromatic organic
based explosives. The computational analysis on the effect of phases (ethanol, methanol
and water) is the essential to determine the sensivity of it. In our study; We
investigate the stability, 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  for
these explosives by selecting the sensitive phase of explosive analyte.


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Makale detayları

A theoretical investigation of TNT in different phases by using DFT

Yazarlar: Faik GÖKALP

Yayıncı: Koray SAYIN

Dergi: Turkish Computational and Theoretical Chemistry 2019 Vol.3 Issue 1, pp.1-4

Belge Tipi: Makale

Yayın Tarihi: 6/2019

Belge Dili: İngilizce

Document ID (Org No.): 2000628452

Sıklık: Üç Yıllık

eISSN: 2602-3237

pISSN: 2587-1722

DOI: https://doi.org/10.33435/tcandtc.455731

Sayı

Yazarlar:

Faik GÖKALP

Yayıncı:

Koray SAYIN

Dergi:

Turkish Computational and Theoretical Chemistry 2019 Vol.3 Issue 1, pp.1-4

Belge Tipi:

Makale

Yayın Tarihi:

6/2019

Belge Dili:

İngilizce

Document ID (Org No.):

2000628452

Sıklık:

Üç Yıllık

eISSN:

2602-3237

pISSN:

2587-1722

DOI:

https://doi.org/10.33435/tcandtc.455731