Vibrational spectroscopic and thermo dynamical property studies, Fukui functions, HOMO-LUMO, NLO, NBO and crystal structure analysis of a new Schiff base bearing phenoxy-imine group

Ceylan, Ümit; Çapan, Ali; Yalçın, Şerife Pınar; Sönmez, Mehmet; Aygün, Muhıttın

doi:10.1016/j.molstruc.2017.02.014

Cited by 15 publications

(3 citation statements)

References 47 publications

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“…A 1 H NMR. Showed singlet signal at 10.72 ppm for one proton attached to the (N-H) group (Ceylan, et al, 2017). The protons of benzene ring connected to the carbonyl group appeared at 7.91 ppm (2d, 2H), 7.52 ppm (t, 2H) and 7.68 ppm (t, 1H).…”

Section: The Nmr Spectramentioning

confidence: 98%

Synthesis, Characterization, and Antibacterial Activity of Ni(II), Pd(II), and Pt(II) Complexes with 2-benzoylthiobenzimidazole

2020

ZJPAS

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The thioester compound of 2-benzoylthiobenzimidazole was prepared by S-acylation of 2-mercaptobenzimidazole with benzoyl chloride and reactions of divalent Ni, Pd, and Pt salts with one equivalent of thioester compound a new complexes were isolated in a high percentage. A tetradentate thioester compound and a bivalent metal complexes were identified by CHNS analysis, IR, magnetic susceptibility, molar conductivity, UV-Vis, and 1 H, 13 C NMR spectroscopies. The anti-bacterial activity of the thioester compound and the bivalent metal complexes were studied using disk diffusion test method against the bacterial species, Staphylococcus aureus, and Pseudomonas aeruginosa. The divalent metal complexes demonstrated a greater activities compared to thioester compound a lone. Structural analysis showed that 2-benzoylthiobenzimidazole L behaves as a neutral four coordination modes compound and bonds to the bivalent metals cation through two nitrogen, sulfur and oxygen atoms. Our study informed the formation of four-coordinate square planar complexes structure around divalent metal salts of Ni, Pd, and Pt.

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Section: The Nmr Spectramentioning

confidence: 98%

Synthesis, Characterization, and Antibacterial Activity of Ni(II), Pd(II), and Pt(II) Complexes with 2-benzoylthiobenzimidazole

2020

ZJPAS

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“…However, 13 C NMR data have not been recorded because of the solubility problem in DMSO-d6. The following signals was showed in 1 H NMR spectrum of T 1 : a broad singlet for O-H group at δ 14.15 ppm [45], and two doublets for azomethine hydrogens (HC=N) at δ 9.15-9.17 ppm (J = 8.43) and δ 8.02-8.04 ppm (J = 8.66) [46]. In addition to this, the multiplet signals in the region 6.73-7.74 ppm (m, 10H) were due to aromatic protons.…”

Section: Chemistrymentioning

confidence: 99%

Studies on phenol-keto tautomerism, metal ion binding, and free radical scavenging properties of newly synthesized naphthalene-based tetraimine Schiff base

Özdemir¹

2018

Balıkesir Üniversitesi Fen Bilimleri Enstitüsü Dergisi

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“…[7,[18][19][20][21][22][23][24][25][26][27] Azomethine functional group isomers of azo are also good candidates for NLO response. [28][29][30][31][32][33][34][35] There are various methods for evaluating third-order NLO response like optical Kerr effect, [36,37] interferometric methods, [38] two-beam coupling, [39,40] second order harmonic generation, [41,42] and Z-scan. [43,44] Among all available techniques, Z-scan technique is more preferable due to its simplicity and high sensitivity in evaluating third-order nonlinearity.…”

Section: Introductionmentioning

confidence: 99%

Linear and NLO Properties of Functional Group and Position Isomers of Azo and Azomethine: Comparative Photophysical‐Electrochemical Properties, Z‐Scan and DFT Studies

Mishra

Ghanavatkar

Sharma³

et al. 2020

ChemistrySelect

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Functional group and position isomers of azo and azomethine were selected to investigate their effect on linear and NLO properties. The azo and azomethine analogs show absorption maxima in the range 460–500 nm and 375–435 nm respectively. They are emissive in green, orange to the deep red region with a large Stokes shift of 100–200 nm. When we compared azo and azomethine chromophores i. e. functional group isomers, azo chromophore shows a bathochromic shift of 50–103 nm, while in case of position isomers azo and azomethine having larger conjugation effect i. e. VA‐2 and VI‐2 show a more bathochromic shift of 28 nm and 42 nm than the corresponding analogs VA‐1 and VI‐1, which show respectively 466 nm and 379 nm. Band gaps evaluated by electrochemical method and DFT method are correlated with the bathochromic shift in absorption maxima. The dyes are thermally stable (up to 280 °C). Open and closed aperture Z‐scan techniques were used to evaluate the third order non‐linear optical (NLO) parameters ‐ nonlinear absorptive coefficient (β), nonlinear refractive index (η2), and third order non‐linear optical susceptibility (χ (3)). NLO properties were theoretically calculated by using DFT method with six different functionals. Mean absolute error (MAE) and standard deviation (SD) were evaluated to get more insight into theoretical calculation. With the set of calculated data points, MAE and SD calculated to check performance of the DFT functional. Different functionals were used to evaluate vertical excitation values and compared it with experimental absorption maxima.

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Vibrational spectroscopic and thermo dynamical property studies, Fukui functions, HOMO-LUMO, NLO, NBO and crystal structure analysis of a new Schiff base bearing phenoxy-imine group

Cited by 15 publications

References 47 publications

Synthesis, Characterization, and Antibacterial Activity of Ni(II), Pd(II), and Pt(II) Complexes with 2-benzoylthiobenzimidazole

Synthesis, Characterization, and Antibacterial Activity of Ni(II), Pd(II), and Pt(II) Complexes with 2-benzoylthiobenzimidazole

Studies on phenol-keto tautomerism, metal ion binding, and free radical scavenging properties of newly synthesized naphthalene-based tetraimine Schiff base

Linear and NLO Properties of Functional Group and Position Isomers of Azo and Azomethine: Comparative Photophysical‐Electrochemical Properties, Z‐Scan and DFT Studies

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