A Theoretical Investigation of TNT in Different Phases by Using DFT

Basit Öğe Kaydı
dc.contributor.authorGökalp, Faik
dc.date.accessioned2025-01-21T16:26:43Z
dc.date.available2025-01-21T16:26:43Z
dc.date.issued2019
dc.departmentKırıkkale Üniversitesi
dc.description.abstract2,4,6-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.
dc.description.sponsorshipK?r?kkale University; Kırıkkale University, (BAP-2016/016,2017/019)
dc.identifier.doi10.33435/tcandtc.455731
dc.identifier.endpage4
dc.identifier.issn2587-1722
dc.identifier.issue1
dc.identifier.scopus2-s2.0-85103108289
dc.identifier.scopusqualityQ3
dc.identifier.startpage1
dc.identifier.urihttps://doi.org/10.33435/tcandtc.455731
dc.identifier.urihttps://hdl.handle.net/20.500.12587/23184
dc.identifier.volume3
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherDergiPark
dc.relation.ispartofTurkish Computational and Theoretical Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_20241229
dc.subjectDFT; ethanol; methanol; TNT; water
dc.titleA Theoretical Investigation of TNT in Different Phases by Using DFT
dc.typeArticle

Dosyalar

Koleksiyon

Scopus İndeksli Yayınlar Koleksiyonu