Exploring crystal structure, Hirshfeld surface and quantum mechanical attributes of symmetric thiophene Schiff base
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Tarih
2023
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Springer
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
A novel compound (1E,1 ' E)-N,N '-(ethane-1,2-diyl)bis(1-(5-nitrothiophen-2-yl)methanimine) [EDNM] was synthesized from thiophene derivative in view to get multidentate ligand with potential biological activity. EDNM is characterized by FT-IR, 1H and 13C NMR and UV-Vis spectroscopic techniques and confirmed by SCXRD. EDNM crystallizes in the monoclinic system with P21/c space group with Z value 4 and unit cell parameters a = 5.6540(3) angstrom, b = 17.9249(8) angstrom and c = 7.5077(5) angstrom. DFT was employed for theoretical evaluations using B3LYP with the basis set 6-311 + + G (d,p). Geometry optimization, vibrational analysis, NMR, electronic absorption, MEP, FMO, Mulliken charges and NBO analysis were performed, thereby establishing the nature of reactive sites, band energy gap and atomic charges of EDNM. Theoretical values matched well with the experimental findings. NBO analysis revealed the donor acceptor interactions in molecule. Analysis of global reactivity descriptors along with Fukui indices outlines the elaborate scheme of reactive sites of the molecule, and Hirshfeld surface investigation revealed the intermolecular interactions in crystal packing.
Açıklama
Anahtar Kelimeler
Thiophene, Schiff base, DFT, Fukui function, NBO, Molecular electrostatic potential, Hirshfeld surface
Kaynak
Journal of the Iranian Chemical Society
WoS Q Değeri
Q3
Scopus Q Değeri
Q2
Cilt
20
Sayı
12
