Yayın: Experimental and theoretical DFT studies of structure, spectroscopic and fluorescence properties of a new imine oxime derivative
Tarih
Kurum Yazarları
Kaya, Yunus
Yılmaz, Veysel T.
Yazarlar
Arslan, Taner
Büyükgüngör, Orhan
Danışman
Dil
Türü
Yayıncı:
Elsevier
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Özet
A new imine oxime, (1E,2E)-phenyl-[(1-phenylethyl)imino]-ethanal oxime (I), is synthesized and characterized. The title compound crystallizes in the monoclinic space group P2(1)/c with a = 12.3416(7), b = 9.5990(6), c = 11.9750(7), beta = 92.417(4) and Z = 4. Crystallographic, vibrational (IR), and NMR (H-1 and C-13 chemical shifts) data are compared with the results of density functional theory (DFT) method at the B3LYP/6-311++G(d,p) level. The structure of I is stabilized by intermolecular O-H center dot center dot center dot N hydrogen bonds. The theoretical calculations show that the compound exhibits a number of isomers, and the molecular geometry of the most stable optimized isomer (s-trans-E,E) can well reproduce the X-ray structure. The calculated vibrational bands and NMR chemical shifts are consistent with the experimental results. The NBO/NPA atomic charges are performed to explore the possible coordination modes of the compound. The electronic (UV-vis) and photoluminescence spectra calculated using the TD-DFT method are correlated to the experimental spectra. The DMSO solutions of I are fluorescent at room temperature. The assignment and analysis of the frontier HOMO and LUMO orbitals indicates that both absorption and emission bands are originated mainly from the pi-pi transitions.
Açıklama
Kaynak:
Anahtar Kelimeler:
Konusu
Chemistry, Oxime, X-ray structure, Dft calculations, Isomerization, Spectroscopy, Photoluminescence, Matrix-isolation, Ab-initio, Conformational-analysis, Platinum complexes, Metal-complexes, Anti isomers, Gas-phase, Spectra, Syn, Chemical shift, Density functional theory, Fluorescence, Hydrogen bonds, Nitrogen compounds, Photoluminescence, Single crystals, Atomic charge, Coordination modes, Density functional theory methods, Dft calculation, Dft study, Emission bands, Experimental spectra, Fluorescence properties, Molecular geometries, Monoclinic space groups, Nmr chemical shifts, Orbitals, Photoluminescence spectrum, Room temperature, Theoretical calculations, Title compounds, Vibrational bands, Isomers
Alıntı
Kaya, Y. vd. (2012). "Experimental and theoretical DFT studies of structure, spectroscopic and fluorescence properties of a new imine oxime derivative". Journal of Molecular Structure, 1024, 65-72.