Journal ArticleDOI
Crystal structure, spectroscopy, and quantum chemical studies of (E)-2-[(2-chlorophenyl)iminomethyl]-4-trifluoromethoxyphenol.
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TLDR
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.Abstract:
The Schiff base compound (E)-2-[(2-chlorophenyl)iminomethyl]-4-trifluoromethoxyphenol has been synthesized and characterized by IR, UV–vis, and X-ray single-crystal determination. The molecular geometry from X-ray experiment in the ground state has been compared using the density functional theory (DFT) with the 6-311++G(d,p) basis set. The calculated results show that the DFT can well reproduce the structure of the title compound. Using the TD-DFT method, electronic absorption spectra of the title compound have been predicted, and a good agreement is determined with the experimental ones. 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. Calculated results reveal that its enol form is more stable than its keto form. The predicted nonlinear optical properties of the title compound are much greater than those of urea. The changes of thermodynamic properties for the formation of the title comp...read more
Citations
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Ligand Steric and Fluoroalkyl Substituent Effects on Enchainment Cooperativity and Stability in Bimetallic Nickel(II) Polymerization Catalysts
TL;DR: The synthesis and characterization of two neutrally charged bimetallic Ni(II) ethylene polymerization catalysts, and their monometallic analogues, exhibit significantly enhanced thermal stability versus the less sterically encumbered dinickel catalyst.
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Experimental (XRD, FT-IR and UV-Vis) and theoretical modeling studies of Schiff base (E)-N'-((5-nitrothiophen-2-yl)methylene)-2-phenoxyaniline.
TL;DR: The calculated results show that the optimized geometry can well reproduce the crystal structure, and the theoretical vibrational frequency values show good agreement with experimental values.
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Experimental and molecular modeling investigation of (E)-N-{2-[(2-hydroxybenzylidene)amino]phenyl}benzenesulfonamide
TL;DR: In this article, the Schiff base compound (E)-N-{2-[(2-hydroxybenzylidene)amino]phenyl}benzenesulfonamide has been synthesized and characterized by IR, NMR and Uv-vis spectroscopies, and single-crystal X-ray diffraction technique.
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FT-IR, FT-Raman spectra, NBO, HOMO-LUMO and thermodynamic functions of 4-chloro-3-nitrobenzaldehyde based on ab initio HF and DFT calculations.
V. Karunakaran,V. Balachandran +1 more
TL;DR: A detailed interpretation of the FT-IR and FT-Raman spectra of 4-chloro-3-nitrobenzaldehyde are reported on the basis of the calculated potential energy distribution and the observed and calculated wave numbers are found to be in good agreement.
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Density functional theory (DFT) and natural bond orbital (NBO) study of vibrational spectra and intramolecular hydrogen bond interaction of L-ornithine-L-aspartate.
TL;DR: The hydrogen bonding in LOLA molecule has been explored by calculation of the hyperconjugative charge transfer interaction on [LP X-σ(*)(Y-H)], under NBO analysis, Mulliken atomic charge analysis, molecular electrostatic potential map (MEP) and vibrational spectra.
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