Research Article
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A theoretical investigation of TNT in different phases by using DFT

Year 2019, Volume: 3 Issue: 1, 1 - 4, 15.06.2019

Faik Gökalp

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

Abstract

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.

Keywords

TNT DFT methanol ethanol

References

  • [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.

Year 2019, Volume: 3 Issue: 1, 1 - 4, 15.06.2019

Faik Gökalp

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

Abstract

References

  • [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.
There are 21 citations in total.

Details

Primary Language English
Journal Section Research Article
Authors

Faik Gökalp 0000-0003-4363-3839

Publication Date June 15, 2019
Submission Date August 29, 2018
Published in Issue Year 2019 Volume: 3 Issue: 1

Cite

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). June 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, no. 1 (June 2019): 1-4. https://doi.org/10.33435/tcandtc.455731.
EndNote Gökalp F (June 1, 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), vol. 3, no. 1, pp. 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 (June 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, vol. 3, no. 1, 2019, pp. 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.

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Journal Full Title: Turkish Computational and Theoretical Chemistry


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