Synthesis, spectral properties, crystal structure and theoretical calculations of a new geminal diamine: 2,2,2-Trichloro-N,N′-bis(2-nitrophenyl)-ethane-1,1-diamine

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dc.authorid0000-0002-7219-6407en_US
dc.authorscopusid-en_US
dc.authorwosidJXC-0749-2024en_US
dc.contributor.authorAydın, Fatma
dc.contributor.authorArslan, N. Burcu
dc.date.accessioned2025-02-10T08:04:45Z
dc.date.available2025-02-10T08:04:45Z
dc.date.issued2021en_US
dc.departmentFakülteler, Fen Fakültesi, Kimya Bölümüen_US
dc.description.abstractA new 2,2,2-trichloro-N,N׳-bis(2-nitrophenyl)-ethane-1,1-diamine was synthesized by the reaction of 2-nitroaniline in DCM with the chloral formed by distillation of chloral hydrate over concentrated H2SO4. The structure of the title compound was identified by means of FT-IR, 1H NMR, and 13C NMR spectroscopic techniques. The crystal structure of the title compound has also been examined by using X-ray crystallographic techniques and found to be crystallized in the monoclinic crystal system and space group P21/n with the unit cell parameters: a = 7.7075(12) Å, b = 7.7396(10) Å, c = 28.247(4) Å, β = 93.602(5)°, V = 1681.7(4) Å3, Dx = 1.602 Mg m − 3, and Z = 4 respectively. The calculated electronic structure properties of the title molecule such as HOMO-LUMO analysis, molecular electrostatic potential (MEP) map, and the Mulliken charge distributions were investigated by using the density functional theory (DFT) method. Theoretically calculated values exhibit the chemically hard, high kinetic stable and less reactive molecule.en_US
dc.identifier.citationAydın, F., & Arslan, N. B. (2021). Synthesis, spectral properties, crystal structure and theoretical calculations of a new geminal diamine: 2,2,2-Trichloro-N,N׳-bis(2-nitrophenyl)-ethane-1,1-diamine. Journal of Molecular Structure, 1232, 129976. https://doi.org/10.1016/j.molstruc.2021.129976en_US
dc.identifier.doi10.1016/j.molstruc.2021.129976en_US
dc.identifier.issn0022-2860 / 1872-8014
dc.identifier.scopus2-s2.0-85100603033en_US
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2021.129976
dc.identifier.urihttps://hdl.handle.net/20.500.12428/29603
dc.identifier.volume1232en_US
dc.identifier.wosWOS:000632855300015en_US
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorAydın, Fatma
dc.institutionauthorid0000-0002-7219-6407
dc.language.isoengen_US
dc.publisherElsevier B.V.en_US
dc.relation.ec0022-2860 / 1872-8014
dc.relation.ispartofJournal of Molecular Structureen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectChloral hydrateen_US
dc.subjectGeminal diamineen_US
dc.subjectGlobal reactivityen_US
dc.subjecto-Nitroanilineen_US
dc.subjectX-ray analysisen_US
dc.titleSynthesis, spectral properties, crystal structure and theoretical calculations of a new geminal diamine: 2,2,2-Trichloro-N,N′-bis(2-nitrophenyl)-ethane-1,1-diamineen_US
dc.typearticleen_US

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