Research on structural, spectral (IR, UV-Vis, 1H- and 13C-NMR) and light emitting properties of triisocyano-based trinuclear Au(I) complexes

Özkan, Nursevin; Erkan, Sultan; Sayın, Koray; Karakaş, Duran

doi:10.1007/s11696-020-01088-3

Cited by 6 publications

(2 citation statements)

References 46 publications

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“…[32] LANL2DZ basis set uses an internal potential for the nucleus and inner shell electrons, and this basis set is often used for post-third-order atoms. [33] 6-31+G(d,p) is a basis set with diffuse-functional that adds d-functions to heavy atoms and p-functions to hydrogen atoms. [32] Chemical events taking place in living beings are generally in the aqueous environment.…”

Section: Methods and Techniquesmentioning

confidence: 99%

Computational design and characterization of platinum‐II complexes of some Schiff bases and investigation of their anticancer–antibacterial properties

Kaya

Erkan

Karakaş

2022

Applied Organom Chemis

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Pt(L 1 ) 2 -, Pt(L 2 ) 2 -, and Pt(L 3 ) 2 -type four-coordinated hypothetical platinum-II complexes were designed and characterized computationally. Where L 1 , L 2 , and L 3 are the Schiff base anions as 2-((ethylamino)methyl)-6-methoxyphenolate, 2-((ethylamino)methyl)-6-methylphenolate, and 2-((ethylamino)methyl)-6-chlorophenolate, respectively. M062X/LANL2DZ/6-31G(d,p) level was found to be the best computational level for the complexes by benchmarking analysis.Pt (L n ) 2 -type four-coordinated complexes were optimized in the aqueous phase at the best level. Spectroscopic properties of optimized molecular structures (IR, 1 H-NMR, 13 C-NMR, and UV-Vis) were calculated, and the complexes were characterized. It was determined that Pt (L n ) 2 -type complexes have a distorted square planar geometry. Molecular electrostatic potential maps, molecular orbital energy diagrams, and some molecular properties of the complexes were calculated. To estimate the anticancer and antibacterial activities of the complexes, they were docked against Michigan Cancer Foundation-7 (MCF7) and Mycobacterium tuberculosis (H37Rv) cell lines and compared with standard substances. According to the calculated docking parameters, the complexes were found to have higher activity than substances with anticancer and antibacterial standards. The presence of an electron-donating group in Schiff bases has been predicted to increase both anticancer and antibacterial activities. Highlights• Pt(L 1 ) 2 , Pt(L 2 ) 2 , and Pt(L 3 ) 2 complexes were designed and optimized at the M062X/LANL2DZ/6-31G(d,p) level.• The complexes were characterized by molecular structure parameters, IR, nuclear magnetic resonance (NMR), and UV-Vis spectroscopic data and were found to have distorted square planar geometry.• The antitumor-antibacterial activity of the Pt(L 3 ) 2 complex was predicted to be higher than the references and the HL 3 ligand.

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Section: Methods and Techniquesmentioning

confidence: 99%

Computational design and characterization of platinum‐II complexes of some Schiff bases and investigation of their anticancer–antibacterial properties

Kaya

Erkan

Karakaş

2022

Applied Organom Chemis

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“…Nowadays, hundreds of scientific studies are carried out to bring OLED technology to much better levels and studies are ongoing to eliminate the disadvantages of OLED technology. OLED is an emerging and promising technology [1][2][3].…”

Section: Introductionmentioning

confidence: 99%

Light-Emitting Properties of Pyrimidine-5-Carbonitrile Derivatives: a Theoretical Calculation

Karakoyun

Erkan

2022

International Journal of Innovative Engineering Applications

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Conference paperIn this study, 4,6-Di (9H-carbazol-9-yl) pyrimidine-5-carbonitrile (C1), 4,6-bis (3,6-di-tert-butyl-9H-carbazol-9-yl) pyrimidine-5carbonitrile (C2), 4,6-bis (3,6-dimethoxy-9H-carbazol-9-yl) pyrimidine-5-carbonitrile (C3) compounds were optimized at the B3LYP/6-31G(d) level. Energy densities of frontier molecular orbitals were investigated with molecular properties. Vertical ionization potentials (IPv), adiabatic ionization potential (IPa) (in eV), vertical electron affinity (EAv), adiabatic electron affinity (EAa), the hole reorganization energy (h )and electron reorganization energy (e ) were calculated (in eV) for C1, C2 and C3 compounds. e values of the C1 and C3 compounds are 0.29 and 0.30 eV and the h value is 0.18 and 0.20 eV, respectively. It can be said that the C1 and C3 compounds are not suitable as an electron bearing layers (ETL) material since its e values are greater than 0.276 eV and that its h value is less than 0.290 eV, so they are a suitable material for the Hole bearing layers (HTL). The C2 compound is suitable for both ETL and HTL materials.

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A new 3-substituted BODIPY dye: Synthesis, crystal structure, photophysical, non-linear optic and OLED properties

Kırpık

Erkan

Köse

2022

Journal of Molecular Structure

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Research on structural, spectral (IR, UV-Vis, 1H- and 13C-NMR) and light emitting properties of triisocyano-based trinuclear Au(I) complexes

Cited by 6 publications

References 46 publications

Computational design and characterization of platinum‐II complexes of some Schiff bases and investigation of their anticancer–antibacterial properties

Computational design and characterization of platinum‐II complexes of some Schiff bases and investigation of their anticancer–antibacterial properties

Light-Emitting Properties of Pyrimidine-5-Carbonitrile Derivatives: a Theoretical Calculation

A new 3-substituted BODIPY dye: Synthesis, crystal structure, photophysical, non-linear optic and OLED properties

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