Synthesis, Spectral Properties, Crystal Structure and DFT Studies of 2,2'-diamino-4,4'-(propane-2,2'-diyl)-Diphenol
[ X ]
Tarih
2023
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Springer/Plenum Publishers
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
A bisphenol-A derivative, 2,2'-diamino-4,4'-(propane-2,2-diyl)-diphenol (3), was synthesized by nitration of bisphenol-A and then by its reduction. The title compound was characterized by elemental analysis, typical spectroscopic techniques, namely FT-IR, 1H-NMR, and 13C-NMR. The structure of the compound was also determined by single crystal X-ray diffraction method. The compound crystallized in the orthorhombic system with space group Pbcn and a = 15.51106(18) A, b = 11.6910 (10) A, c = 7.6473 (7) A. It is seen that the hydrogen atoms of the -OH groups are in trans-position to the NH2 groups in the crystal structure of the title compound. Moreover, it was observed in the dimeric lattice that the hydrogens of the -NH2 groups made intramolecular and those of the -OH groups intermolecular hydrogen bonds. The geometry of the compound was optimized by the DFT method and the results were compared with the X-ray diffraction data. Frontier molecular orbitals of the title compound were calculated by using the B3LYP/ 6-31G(d) method. MEP analysis and Mulliken charge density, Global reactivity and thermodynamic properties were also performed.
Açıklama
Anahtar Kelimeler
Bisphenol A derivative, X-Ray analysis, DFT calculation, Hydrogen bonding interactions
Kaynak
Journal of Chemical Crystallography
WoS Q Değeri
Q4
Scopus Q Değeri
Q3
Cilt
53
Sayı
4
