Year 2019, Volume 3, Issue 1, Pages 1 - 4 2019-06-15

A theoretical investigation of TNT in different phases by using DFT

FAİK GÖKALP [1]

44 181

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.

TNT, DFT, methanol, ethanol
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Primary Language en
Journal Section Research Article
Authors

Orcid: 0000-0003-4363-3839
Author: FAİK GÖKALP (Primary Author)
Institution: Dr., Kırıkkale University,
Country: Turkey


Dates

Publication Date: June 15, 2019

Bibtex @research article { tcandtc455731, journal = {Turkish Computational and Theoretical Chemistry}, issn = {2587-1722}, eissn = {2602-3237}, address = {Koray SAYIN}, year = {2019}, volume = {3}, pages = {1 - 4}, doi = {10.33435/tcandtc.455731}, title = {A theoretical investigation of TNT in different phases by using DFT}, key = {cite}, author = {GÖKALP, FAİK} }
APA GÖKALP, F . (2019). A theoretical investigation of TNT in different phases by using DFT. Turkish Computational and Theoretical Chemistry, 3 (1), 1-4. DOI: 10.33435/tcandtc.455731
MLA GÖKALP, F . "A theoretical investigation of TNT in different phases by using DFT". Turkish Computational and Theoretical Chemistry 3 (2019): 1-4 <http://dergipark.org.tr/tcandtc/issue/42698/455731>
Chicago GÖKALP, F . "A theoretical investigation of TNT in different phases by using DFT". Turkish Computational and Theoretical Chemistry 3 (2019): 1-4
RIS TY - JOUR T1 - A theoretical investigation of TNT in different phases by using DFT AU - FAİK GÖKALP Y1 - 2019 PY - 2019 N1 - doi: 10.33435/tcandtc.455731 DO - 10.33435/tcandtc.455731 T2 - Turkish Computational and Theoretical Chemistry JF - Journal JO - JOR SP - 1 EP - 4 VL - 3 IS - 1 SN - 2587-1722-2602-3237 M3 - doi: 10.33435/tcandtc.455731 UR - https://doi.org/10.33435/tcandtc.455731 Y2 - 2018 ER -
EndNote %0 Turkish Computational and Theoretical Chemistry A theoretical investigation of TNT in different phases by using DFT %A FAİK GÖKALP %T A theoretical investigation of TNT in different phases by using DFT %D 2019 %J Turkish Computational and Theoretical Chemistry %P 2587-1722-2602-3237 %V 3 %N 1 %R doi: 10.33435/tcandtc.455731 %U 10.33435/tcandtc.455731
ISNAD GÖKALP, FAİK . "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
AMA GÖKALP F . A theoretical investigation of TNT in different phases by using DFT. Turkish Comp Theo Chem (TC&TC). 2019; 3(1): 1-4.
Vancouver GÖKALP F . A theoretical investigation of TNT in different phases by using DFT. Turkish Computational and Theoretical Chemistry. 2019; 3(1): 4-1.