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A theoretical investigation of TNT in different phases by using DFT

Yıl 2019, Cilt: 3 Sayı: 1, 1 - 4, 15.06.2019

Faik Gökalp

https://doi.org/10.33435/tcandtc.455731
Cited By: 2

Öz

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.

Anahtar Kelimeler

TNT DFT methanol ethanol

Kaynakça

  • [1] Smith, G. C., “New York, TNT, (1918) pp. 17-18.
  • [2] Türker, L., Variş, S., Polycyclic Aromatic Compounds, ,29 (2009) 228–266.
  • [3] Cohen,R.,Zeiri,Y.,Wurzbuerg,E.,Kosloff,R., J.Phys.Chem., 111(43), (2007)1107-11083.
  • [4] Mercimek, H.A., Microbial biodegradation of 2,4,6-trinitrotoluene. Cukurova University, Doctorate Thesis, (2011)158p, Adana.
  • [5] Üzer, A., Basic and Derivative Spectrophotometric Analysis of Some Nitrophenols. Istanbul University, Master Thesis, (2004) 77p, Istanbul.
  • [6] Özcan,G., F. Türkdoğan,İ., KSU Engineering Science Review, 17 (1) (2014).
  • [7] Gök, Z.G., İnal,M., Yiğitoğlu1,M., European Journal of Science and Technology, 4-7, (2016) 38-50.
  • [8] R. H. Dreisbach, Handbook of Poisoning, 7th ed., Lange Medical Publications, Los Altos, CA, USA, (1971) p. 127.
  • [9] Türker,L., Varıs¸S., Z. Anorg. Allg. Chem., 640, (2), (2014) 334–338.
  • [10] Türker,L., Bayar,Ç.Ç., Z. Anorg. Allg. Chem., , 639, (10), (2013),1871–1875
  • [11] Türker,L., Variş, S., Chemistry: Bulgarian Journal of Science Education, , 25-5 (2016).
  • [12] Varmaghan,Z., Monajjemi,M., Mollaamin,F., Biomacromolecular Journal, ,1-1, 2, (2015) 46-51.
  • [13] Gökalp, F., International Journal of Medicine and Medical Sciences, 6, (2014) 146-150.
  • [14] Nilesh, U. Jadhao, Anil B. Naik, Cogent Chemistry , 3, (2017), 1296342.
  • [15] Mehta,N., Oyler,K.,Cheng,G., Shah,A.,Marin,J., Yee, K., Z. Anorg. Allg. Chem., 640, (7), (2014), 1309–1313.
  • [16] Mahkam,M., Aboudi,J., Nouraliei,M., Extensive Journal of Applied Sciences, 3-5, (2015) 169-173.
  • [17] Clarkson,J., Smith,W.E., Journal of Molecular Structure, 655, (2003) 413–422.
  • [18] Cooper,J.K., Grant,C.D.,,Zhang, J.Z., J. Phys. Chem. A., 117, (2013), 6043−6051.
  • [19] Mei-Zhen A., Zhi-qiang,T., Hai-Xia L., De-Yin W., Xin W., Computational and Theoretical Chemistry, 1064, (2015) 25–34.
  • [20] Türker, L., Z. Anorg. Allg. Chem., 641, (2), 408–413(2015).
  • [21] Brewer,T., Staymates,M., Fletcher,R., Quantifying Trace 2,4,6-Trinitrotoluene (TNT) in Polymer Microspheres, Propellants Explos. Pyrotech., 41, (2016), 160 – 165.

Yıl 2019, Cilt: 3 Sayı: 1, 1 - 4, 15.06.2019

Faik Gökalp

https://doi.org/10.33435/tcandtc.455731
Cited By: 2

Öz

Kaynakça

  • [1] Smith, G. C., “New York, TNT, (1918) pp. 17-18.
  • [2] Türker, L., Variş, S., Polycyclic Aromatic Compounds, ,29 (2009) 228–266.
  • [3] Cohen,R.,Zeiri,Y.,Wurzbuerg,E.,Kosloff,R., J.Phys.Chem., 111(43), (2007)1107-11083.
  • [4] Mercimek, H.A., Microbial biodegradation of 2,4,6-trinitrotoluene. Cukurova University, Doctorate Thesis, (2011)158p, Adana.
  • [5] Üzer, A., Basic and Derivative Spectrophotometric Analysis of Some Nitrophenols. Istanbul University, Master Thesis, (2004) 77p, Istanbul.
  • [6] Özcan,G., F. Türkdoğan,İ., KSU Engineering Science Review, 17 (1) (2014).
  • [7] Gök, Z.G., İnal,M., Yiğitoğlu1,M., European Journal of Science and Technology, 4-7, (2016) 38-50.
  • [8] R. H. Dreisbach, Handbook of Poisoning, 7th ed., Lange Medical Publications, Los Altos, CA, USA, (1971) p. 127.
  • [9] Türker,L., Varıs¸S., Z. Anorg. Allg. Chem., 640, (2), (2014) 334–338.
  • [10] Türker,L., Bayar,Ç.Ç., Z. Anorg. Allg. Chem., , 639, (10), (2013),1871–1875
  • [11] Türker,L., Variş, S., Chemistry: Bulgarian Journal of Science Education, , 25-5 (2016).
  • [12] Varmaghan,Z., Monajjemi,M., Mollaamin,F., Biomacromolecular Journal, ,1-1, 2, (2015) 46-51.
  • [13] Gökalp, F., International Journal of Medicine and Medical Sciences, 6, (2014) 146-150.
  • [14] Nilesh, U. Jadhao, Anil B. Naik, Cogent Chemistry , 3, (2017), 1296342.
  • [15] Mehta,N., Oyler,K.,Cheng,G., Shah,A.,Marin,J., Yee, K., Z. Anorg. Allg. Chem., 640, (7), (2014), 1309–1313.
  • [16] Mahkam,M., Aboudi,J., Nouraliei,M., Extensive Journal of Applied Sciences, 3-5, (2015) 169-173.
  • [17] Clarkson,J., Smith,W.E., Journal of Molecular Structure, 655, (2003) 413–422.
  • [18] Cooper,J.K., Grant,C.D.,,Zhang, J.Z., J. Phys. Chem. A., 117, (2013), 6043−6051.
  • [19] Mei-Zhen A., Zhi-qiang,T., Hai-Xia L., De-Yin W., Xin W., Computational and Theoretical Chemistry, 1064, (2015) 25–34.
  • [20] Türker, L., Z. Anorg. Allg. Chem., 641, (2), 408–413(2015).
  • [21] Brewer,T., Staymates,M., Fletcher,R., Quantifying Trace 2,4,6-Trinitrotoluene (TNT) in Polymer Microspheres, Propellants Explos. Pyrotech., 41, (2016), 160 – 165.
Toplam 21 adet kaynakça vardır.

Ayrıntılar

Birincil Dil İngilizce
Bölüm Research Article
Yazarlar

Faik Gökalp 0000-0003-4363-3839

Yayımlanma Tarihi 15 Haziran 2019
Gönderilme Tarihi 29 Ağustos 2018
Yayımlandığı Sayı Yıl 2019 Cilt: 3 Sayı: 1

Kaynak Göster

APA Gökalp, F. (2019). A theoretical investigation of TNT in different phases by using DFT. Turkish Computational and Theoretical Chemistry, 3(1), 1-4. https://doi.org/10.33435/tcandtc.455731
AMA Gökalp F. A theoretical investigation of TNT in different phases by using DFT. Turkish Comp Theo Chem (TC&TC). Haziran 2019;3(1):1-4. doi:10.33435/tcandtc.455731
Chicago Gökalp, Faik. “A Theoretical Investigation of TNT in Different Phases by Using DFT”. Turkish Computational and Theoretical Chemistry 3, sy. 1 (Haziran 2019): 1-4. https://doi.org/10.33435/tcandtc.455731.
EndNote Gökalp F (01 Haziran 2019) A theoretical investigation of TNT in different phases by using DFT. Turkish Computational and Theoretical Chemistry 3 1 1–4.
IEEE F. Gökalp, “A theoretical investigation of TNT in different phases by using DFT”, Turkish Comp Theo Chem (TC&TC), c. 3, sy. 1, ss. 1–4, 2019, doi: 10.33435/tcandtc.455731.
ISNAD Gökalp, Faik. “A Theoretical Investigation of TNT in Different Phases by Using DFT”. Turkish Computational and Theoretical Chemistry 3/1 (Haziran 2019), 1-4. https://doi.org/10.33435/tcandtc.455731.
JAMA Gökalp F. A theoretical investigation of TNT in different phases by using DFT. Turkish Comp Theo Chem (TC&TC). 2019;3:1–4.
MLA Gökalp, Faik. “A Theoretical Investigation of TNT in Different Phases by Using DFT”. Turkish Computational and Theoretical Chemistry, c. 3, sy. 1, 2019, ss. 1-4, doi:10.33435/tcandtc.455731.
Vancouver Gökalp F. A theoretical investigation of TNT in different phases by using DFT. Turkish Comp Theo Chem (TC&TC). 2019;3(1):1-4.

Cited By

The Effects of BTTN, TMETN and DEGDN Molecules on the Explosion Properties of PETN Molecule
Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi
https://doi.org/10.19113/sdufenbed.1055889
The effective ethanol rate against the toxicity of ethylene glycol
Turkish Computational and Theoretical Chemistry
https://doi.org/10.33435/tcandtc.813939
 Kapak Resmi İndir

Journal Full Title: Turkish Computational and Theoretical Chemistry


Journal Abbreviated Title: Turkish Comp Theo Chem (TC&TC)