Experimental (X-ray, IR and UV–vis.) and DFT studies on cocrystallization of two tautomers of a novel Schiff base compound

Temel, Ersin; Alaşalvar, Can; Eserci, Hande; Ağar, Erbil

doi:10.1016/j.molstruc.2016.08.038

Cited by 25 publications

(10 citation statements)

References 38 publications

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“…The C=O double bond gives rise to a very intense absorption band in IR spectrum. The position and intensity of this band range from 1870 cm −1 to 1540 cm −1 depending on the physical state, electronic, and mass effects of neighboring substituents, intra-and intermolecular interactions, and conjugations [29]. The C=O double bond absorption spectra were observed experimentally at 1720 cm −1 and 1664 cm −1 [1].…”

Section: Vibrational Frequencies Analysismentioning

confidence: 95%

Electronic Structure, Spectroscopic (IR, Raman, UV-Vis, NMR), Optoelectronic, and NLO Properties Investigations of Rubescin E (C₃₁H₃₆O₇) Molecule in Gas Phase and Chloroform Solution Using Ab Initio and DFT Methods

Kamsi

Ejuh

Tchoffo

et al. 2019

Advances in Condensed Matter Physics

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Quantum chemical methods were used to study the electronic structure and some physicochemical properties of Rubescin E molecule. Good agreement with experiment was found for J3H-H coupling constant, IR, 1H NMR, and 13C NMR. The excitation energy and oscillator strength calculated by TD-DFT also complement with experiment. Large values were obtained for dipole moment, polarizability, first static hyperpolarizability, electric susceptibility, refractive index, and dielectric constant, meaning that Rubescin E has strong optical and phonon application and can be a good candidate as NLOs material. The 3D analysis of the title molecule leads us to the conclusion that electron can easily be transferred from furan to tetrahydrofuran ring. The global reactivity descriptors were evaluated. Mulliken, ESP, and NBO charges comparisons were carried out and described.

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Section: Vibrational Frequencies Analysismentioning

confidence: 95%

Electronic Structure, Spectroscopic (IR, Raman, UV-Vis, NMR), Optoelectronic, and NLO Properties Investigations of Rubescin E (C₃₁H₃₆O₇) Molecule in Gas Phase and Chloroform Solution Using Ab Initio and DFT Methods

Kamsi

Ejuh

Tchoffo

et al. 2019

Advances in Condensed Matter Physics

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“…X-Ray single crystal diffraction indicates that ligand H 3 L 2 crystallizes with the presence of an equilibrium (Figure 3-b) [47] between two zwitterionic species such as the iminium-carboxylate (molecule A) and the iminium-alcoholate (molecule B) (Figure 2) in a centrosymmetric monoclinic space group type P2 1 /n with two independents molecules in the asymmetric unit. given in Table S1.…”

Section: Crystal and Molecular Structure Of H 3 L 2 (2)mentioning

confidence: 99%

Coordination properties of two new Schiff-base phenoxy-carboxylates and comparative study of their antioxidant activities

Boussadia¹,

Beghidja²,

Gali³

et al. 2020

Inorganica Chimica Acta

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Two novel tridentate Schiff-base ligands containing carboxylate groups were obtained from the condensation of 3-amino-4-hydroxybenzoic acid with either acetylacetone (H 3 L 1 ) or salicylaldehyde (H 3 L 2 ). H 3 L 1 reacted with copper(II) acetate and pyridine (strongly coordinating solvent) to afford the C1 complex, while reaction of H 3 L 2 with nickel(II) acetate and pyridine afforded two types of complexes C2 and C3. The two ligands and their metal complexes were fully characterized by elemental analysis, XRD and spectroscopic analysis.Upon its fully deprotonated state, (L 1 ) 3coordinates in a keto-enamine fashion and acts as a ditopic binder through an ONO tridentate donor system and an O monodentate donor system (carboxylate). Upon its doubly deprotonated state, (HL 2 ) 2ligand acts either as monotopic tridentate binder (i.e. enol-imine form with an ONO donor system that lead to complex C2) or as a ditopic ligand (ONO tridentate and O monodentate donor systems to afford complex C3).The molecular structure of all the compounds were determined by single crystal X-ray diffraction studies and revealed several important characteristics. In complex C1, the Cu(II) cations are five-coordinated with a slightly distorted square pyramidal geometry, while in C2 and C3 complexes, the Ni(II) ions are four and six-coordinated with a square planar and a slightly distorted octahedral geometry, respectively. Following this structural investigation, the antioxidant activities of the free ligands and their metal complexes were then investigated and demonstrated interesting antioxidant features especially for H 3 L 2 and complex C3. Lastly, temperature dependent magnetic susceptibility measurements showed the presence of ferromagnetic interactions in C1 mediated through the phenoxido bridges.

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“…The harmonic vibrational frequencies of the title compound were recorded in the 4000-400 cm -1 region using KBr pellets. Many studies have proven that quantum chemical calculation methods are useful tools for interpreting and predicting vibration spectra [38][39][40][41][42][43][44][45][46]. The molecular structure of the title compound belongs to C1 point group symmetry.…”

Section: Ir Spectroscopymentioning

confidence: 99%

Spectroscopic and Theoretical Studies and Intramolecular Proton Transfer in (Z)-2-Hydroxy-6-(((2-methoxy-5-(trifluoromethyl)phenyl)amino)methylene)cyclohexa-2,4-dien-1-one

Tarı

Kırca

Taşdoğan

et al. 2021

Russ. J. Phys. Chem.

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Experimental (X-ray, IR and UV–vis.) and DFT studies on cocrystallization of two tautomers of a novel Schiff base compound

Cited by 25 publications

References 38 publications

Electronic Structure, Spectroscopic (IR, Raman, UV-Vis, NMR), Optoelectronic, and NLO Properties Investigations of Rubescin E (C₃₁H₃₆O₇) Molecule in Gas Phase and Chloroform Solution Using Ab Initio and DFT Methods

Electronic Structure, Spectroscopic (IR, Raman, UV-Vis, NMR), Optoelectronic, and NLO Properties Investigations of Rubescin E (C₃₁H₃₆O₇) Molecule in Gas Phase and Chloroform Solution Using Ab Initio and DFT Methods

Coordination properties of two new Schiff-base phenoxy-carboxylates and comparative study of their antioxidant activities

Spectroscopic and Theoretical Studies and Intramolecular Proton Transfer in (Z)-2-Hydroxy-6-(((2-methoxy-5-(trifluoromethyl)phenyl)amino)methylene)cyclohexa-2,4-dien-1-one

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Experimental (X-ray, IR and UV–vis.) and DFT studies on cocrystallization of two tautomers of a novel Schiff base compound

Cited by 25 publications

References 38 publications

Electronic Structure, Spectroscopic (IR, Raman, UV-Vis, NMR), Optoelectronic, and NLO Properties Investigations of Rubescin E (C31H36O7) Molecule in Gas Phase and Chloroform Solution Using Ab Initio and DFT Methods

Electronic Structure, Spectroscopic (IR, Raman, UV-Vis, NMR), Optoelectronic, and NLO Properties Investigations of Rubescin E (C31H36O7) Molecule in Gas Phase and Chloroform Solution Using Ab Initio and DFT Methods

Coordination properties of two new Schiff-base phenoxy-carboxylates and comparative study of their antioxidant activities

Spectroscopic and Theoretical Studies and Intramolecular Proton Transfer in (Z)-2-Hydroxy-6-(((2-methoxy-5-(trifluoromethyl)phenyl)amino)methylene)cyclohexa-2,4-dien-1-one

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Electronic Structure, Spectroscopic (IR, Raman, UV-Vis, NMR), Optoelectronic, and NLO Properties Investigations of Rubescin E (C₃₁H₃₆O₇) Molecule in Gas Phase and Chloroform Solution Using Ab Initio and DFT Methods

Electronic Structure, Spectroscopic (IR, Raman, UV-Vis, NMR), Optoelectronic, and NLO Properties Investigations of Rubescin E (C₃₁H₃₆O₇) Molecule in Gas Phase and Chloroform Solution Using Ab Initio and DFT Methods