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
Yükleniyor...
Dosyalar
Tarih
2021
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier B.V.
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
A 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.
Açıklama
Anahtar Kelimeler
Chloral hydrate, Geminal diamine, Global reactivity, o-Nitroaniline, X-ray analysis
Kaynak
Journal of Molecular Structure
WoS Q Değeri
Q3
Scopus Q Değeri
Q1
Cilt
1232
Sayı
Künye
Aydın, 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.2021.129976
