Journal ArticleDOI
Three (E)-2-[(bromophenyl)iminomethyl]-4-methoxyphenols.
TLDR
The title compounds, (E)-2-[(2-bromophenyl)iminomethyl]-4-methoxyphenol, C(14)H(12)BrNO(2), (I), (E-2)[(3-bROMophenyl]iminometrichyl], and (III), adopt the phenol-imine tautomeric form and there are strong intramolecular O-H...N hydrogen bonds.Abstract:
The title compounds, (E)-2-[(2-bromophenyl)iminomethyl]-4-methoxyphenol, C(14)H(12)BrNO(2), (I), (E)-2-[(3-bromophenyl)iminomethyl]-4-methoxyphenol, C(14)H(12)BrNO(2), (II), and (E)-2-[(4-bromophenyl)iminomethyl]-4-methoxyphenol, C(14)H(12)BrNO(2), (III), adopt the phenol-imine tautomeric form. In all three structures, there are strong intramolecular O-H...N hydrogen bonds. Compound (I) has strong intermolecular hydrogen bonds, while compound (III) has weak intermolecular hydrogen bonds. In addition to these intermolecular interactions, C-H...pi interactions in (I) and (III), and pi-pi interactions in (I), play roles in the crystal packing. The dihedral angles between the aromatic rings are 15.34 (12), 6.1 (3) and 39.2 (14) degrees for (I), (II) and (III), respectively.read more
Citations
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Journal ArticleDOI
Spectroscopic investigations and quantum chemical computational study of (E)-4-methoxy-2-[(p-tolylimino)methyl]phenol.
Başak Koşar,Çiğdem Albayrak +1 more
TL;DR: The electronic structure of (E)-4-methoxy-2-[(p-tolylimino)methyl]phenol has been characterized by the B3LYP/6-31G(d) level by using density functional theory and the non-linear optical properties have been computed with the same level of theory.
Journal ArticleDOI
Crystal structure, spectroscopy, and quantum chemical studies of (E)-2-[(2-chlorophenyl)iminomethyl]-4-trifluoromethoxyphenol.
TL;DR: To investigate the tautomeric stability, optimization calculations at the B3LYP/6-311++G(d,p) level were performed for the enol and keto forms of the title compound, and results reveal that its enol form is more stable than its keto form.
Journal ArticleDOI
Studies on DNA binding properties of new Schiff base ligands using spectroscopic, electrochemical and computational methods: Influence of substitutions on DNA-binding
Arezoo Jamshidvand,Mehdi Sahihi,Valiollah Mirkhani,Majid Moghadam,Iraj Mohammadpoor-Baltork,Shahram Tangestaninejad,Hadi Amiri Rudbari,Hadi Kargar,Reza Keshavarzi,Sajjad Gharaghani +9 more
TL;DR: In this paper, five new Schiff base ligands were synthesized and characterized by 1H NMR, 13C NMR and FT-IR, UV-Vis and elemental analysis (CHN).
Journal ArticleDOI
Quantum-chemical, spectroscopic and X-ray diffraction studies of (E)-2-[(2-Bromophenyl)iminomethyl]-4-trifluoromethoxyphenol
TL;DR: Electronic absorption spectra of the title compound have been predicted and good agreement with the TD-DFT method and the experimental determination was found, and the predicted nonlinear optical properties are much greater than those of urea.
Journal ArticleDOI
Synthesis, spectroscopic characterization, DFT studies and antifungal activity of (E)-4-amino-5-[N'-(2-nitro-benzylidene)-hydrazino]-2,4-dihydro-[1,2,4]triazole-3-thione
Rachana Joshi,Nidhi Pandey,Swatantra Kumar Yadav,Ragini Tilak,Hirdyesh Mishra,Sandeep Pokharia +5 more
TL;DR: In this paper, a density functional theory (DFT) based electronic structure calculations were accomplished at B3LYP/6-311++G(d,p) level of theory.
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