Ab-initio Study of Structural, Spectroscopic and Electronic Properties of High Energy Explosive Molecules: DFT/TD-DFT Calculations

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dc.contributor.authorEkincioğlu, Yavuz
dc.contributor.authorKepceoğlu, Abdullah
dc.date.accessioned2026-02-28T11:58:11Z
dc.date.available2026-02-28T11:58:11Z
dc.date.issued2024
dc.departmentBayburt Üniversitesi
dc.description.abstractThis research explores the ground state geometry and molecular properties of FOX-7 and nitroguanidine molecules, with a focus on their spectroscopic and electronic characteristics. Initially, the conformational space of each molecule was systematically scanned using molecular mechanic calculations and the most probable conformer structure was obtained for each molecule. Subsequently, geometry optimizations of molecules were conducted by using ab initio density functional theory (DFT) with Becke’s three-parameter hybrid-exchange functional, which combines the Lee–Yang–Parr correlation functional (B3LYP) method, and the standard 6-311++G(d,p) basis set. The theoretically determined geometrical parameters from optimized structure and experimental values available in the literature were compared, providing validation for the structural properties of both molecules. Furthermore, the stability and reactivity properties of both molecules are estimated in terms of HOMO-LUMO energies. Overall, this study contributes to a comprehensive understanding of the ground state geometry, molecular structure, and spectroscopic behavior of FOX-7 and nitroguanidine, paving the way for potential applications in various fields of science and technology.
dc.identifier.doi10.31466/kfbd.1416995
dc.identifier.endpage1095
dc.identifier.issn2564-7377
dc.identifier.issue3
dc.identifier.startpage1081
dc.identifier.trdizinid1265690
dc.identifier.urihttps://doi.org/10.31466/kfbd.1416995
dc.identifier.urihttps://search.trdizin.gov.tr/tr/yayin/detay/1265690
dc.identifier.urihttps://hdl.handle.net/20.500.12403/5396
dc.identifier.volume14
dc.indekslendigikaynakTR-Dizin
dc.language.isoen
dc.relation.ispartofKaradeniz Fen Bilimleri Dergisi
dc.relation.publicationcategoryMakale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_TR-Dizin_20260218
dc.subjectDFT
dc.subjectHOMO
dc.subjectLUMO
dc.subjectSpectroscopic Properties
dc.subjectMolecular Structures
dc.subjectFOX-7
dc.subjectNitroguanidine
dc.titleAb-initio Study of Structural, Spectroscopic and Electronic Properties of High Energy Explosive Molecules: DFT/TD-DFT Calculations
dc.typeArticle

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