XRD, Ff-IR and UV characterization, hirshfeld surface analysis and local-global chemical descriptor studies of (E)-2-((3-fluorophenylimino)methyl)-3-methoxyphenol (1) and (E)-2-((2-fluorophenylimino)methyl)-3-methoxyphenol (2)
[ X ]
Tarih
2018
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
A series of novel (E)-2-((3-fluorophenylimino)methyl)-3-methoxyphenol (1) and (E)-2-((2-fluorophenylimino)methyl)-3-methoxyphenol (2) were synthesized and characterized by X-ray diffraction method, FT-IR and UV-Vis techniques. The experimental FI-IR and UV-Vis spectra showed that 1 and 2 were formed single crystal and displayed enol-imine form. Hirshfeld surface analysis was carried out for title molecules, which reveals the nature of intermolecular contacts, the fingerprint plots and molecular surface contours (d(norm), d(i) and d(e)). The optimized molecular geometry (bond length, bond angle, torsion angle) and all other theoretical computations were calculated by using density functional theory (DFT) B3LYP method with the help of 6-31G (d,p) basis set. The optimized geometry results, which were well represented by the X-ray data, show that DFT/B3LYP 6-31G (d,p) was a suitable level of theory. After a successful optimization, frontier molecular orbitals, chemical activity, non-linear optical properties (NLO), natural bond orbital (NBO) analysis, molecular electrostatic potential (MEP), fukui function analysis, Mulliken population method (MPA) and natural population analysis (NPA), which cannot be obtained experimentally, were calculated and investigated. (C) 2018 Published by Elsevier B.V.
Açıklama
Anahtar Kelimeler
X-ray diffraction method, FT-IR, UV-Vis, Hirshfeld surfaces, Computational method
Kaynak
Journal of Molecular Structure
WoS Q Değeri
Q2
Scopus Q Değeri
Q1
Cilt
1166
