Experimental and theoretical investigation of the molecular and electronic structure of 3-ethoxy-4-isopropylaminocyclobut-3-ene-1,2-dione

Süleymanoğlu, Nevin; Ustabaş, Reşat; Alpaslan, Yelda Bingöl; Eyduran, Fatih; Ískeleli, Nazan Ocak

doi:10.1016/j.saa.2012.04.083

Cited by 14 publications

(3 citation statements)

References 33 publications

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“…5, the resemblance between the experimental and computed lmax values at the cited levels demonstrates that the nearest to experimental values valid for the values calculated with BS-2 method [53]. Therefore, the recorded electronic absorption bands at 380 nm, 280 nm and 257 nm in the cyclohexane solvent can correspond to the computed wavelengths at 427.26/428.22 nm, 421.42/421.43 nm and 418.25/418.30 nm in vacuum/cyclohexane at the BS-2 level, respectively which are attributed to the transitions n→ π* and π→ π*, respectively [53,55].…”

Section: Uv-visible Spectroscopy and Homo-lumo Analysismentioning

confidence: 86%

A Comparative Study of DFT/B3LYP/6-31 G(d,p), RM062X/6-31G8d,p), B3LYP/6-311++ G(d,p) and HSEH1PBE/6-31G(d,p) Methods Applied to Molecular Geometry and Electronic properties of Cs-C60 Cl6 Molecule

Sarikaya¹,

Dereli²,

Bahçelī³

2021

Adıyaman University Journal of Science

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Section: Uv-visible Spectroscopy and Homo-lumo Analysismentioning

confidence: 86%

A Comparative Study of DFT/B3LYP/6-31 G(d,p), RM062X/6-31G8d,p), B3LYP/6-311++ G(d,p) and HSEH1PBE/6-31G(d,p) Methods Applied to Molecular Geometry and Electronic properties of Cs-C60 Cl6 Molecule

Sarikaya¹,

Dereli²,

Bahçelī³

2021

Adıyaman University Journal of Science

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“…The calculated λ max values in CHCl 3 solvent were found as 241.27/235.88 nm, at the B3LYP-GD3 and HSEH1PBE/6-311++G(d,p) levels, respectively. Therefore, the observed and calculated absorption bands can be attributed to the n → π* transitions for the title molecule [47].…”

Section: Uv-vis Absorption and Fmos Analysismentioning

confidence: 91%

Molecular, Spectroscopic, NBO and NLO Properties of 4-Methyl-5-thiazoleethanol: A Comparative Theoretical Study

et al. 2018

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In this work, the 4-methyl-5-thiazoleethanol (C6H9NSO) molecule was studied by using the experimental spectroscopic techniques (UV-vis in three different solvents and the Fourier transform infrared spectroscopies) and density functional theory calculations. The molecular geometric parameters, vibrational wavenumbers, highoccupied-low-occupied molecular orbitals energies, 1 H and 13 C NMR chemical shift values, molecular electrostatic potential, natural bond orbitals, and nonlinear optical properties of the 4-methyl-5-thiazoleethanol were performed by using the B3LYP, B3LYP-GD3 and HSEH1PBE levels of density functional theory with 6-311++G(d,p) basis set. The spectral results obtained from the quantum chemical calculations of 4-methyl-5-thiazoleethanol are in a good agreement with the experimental results.

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“…Furthermore, the maximum absorption wavelengths (λ max ), excitation energies and oscillator strengths calculated by using TD-DFT/ B3LYP and HSEH1PBE/LanL2DZ levels of the title molecule in both gas and chloroform solvent are presented in levels, respectively. Therefore, the observed and calculated absorption bands can be attributed to the π → π * , π → π * and n → π * transitions for the title molecule [39].…”

Section: Uv-vis Absorption and Fmos Analysismentioning

confidence: 91%

A heterocyclic compound 5-acetyl-2,4-dimethylthiazole, spectroscopic, natural bond orbital, nonlinear optical and molecular docking studies

et al. 2019

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In this work, the 5-acetyl-2,4-dimethylthiazole (C7H9NSO) molecule was studied by using the experimental UV-vis (in three different solvents) and FT-IR spectral results and theoretically using DFT calculation method. The calculated molecular geometric parameters, vibrational wavenumbers, HOMO-LUMO energies, 1H and 13C NMR chemical shift values, natural bond orbitals and nonlinear optical properties of the 5-acetyl-2,4-dimethylthiazole (C7H9NSO) molecule at the B3LYP/ and HSEH1PBE/6-LanL2DZ levels of the theory. The spectral results obtained from the quantum chemical calculations of the title compound are in a good agreement with the experimental results. Additionally molecular docking studies were carried out to show vascular endothelial growth factor (VEGFR-2) and β-ketoacyl-acyl carrier protein synthase III (KAS III) inhibitory effect of 5-acetyl-2,4-dimethylthiazole. Molecular docking studies indicated that, 5-acetyl-2,4-dimethylthiazole has potency to be used as an antiproliferative and antibacterial agent.

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Experimental and theoretical investigation of the molecular and electronic structure of 3-ethoxy-4-isopropylaminocyclobut-3-ene-1,2-dione

Cited by 14 publications

References 33 publications

A Comparative Study of DFT/B3LYP/6-31 G(d,p), RM062X/6-31G8d,p), B3LYP/6-311++ G(d,p) and HSEH1PBE/6-31G(d,p) Methods Applied to Molecular Geometry and Electronic properties of Cs-C60 Cl6 Molecule

A Comparative Study of DFT/B3LYP/6-31 G(d,p), RM062X/6-31G8d,p), B3LYP/6-311++ G(d,p) and HSEH1PBE/6-31G(d,p) Methods Applied to Molecular Geometry and Electronic properties of Cs-C60 Cl6 Molecule

Molecular, Spectroscopic, NBO and NLO Properties of 4-Methyl-5-thiazoleethanol: A Comparative Theoretical Study

A heterocyclic compound 5-acetyl-2,4-dimethylthiazole, spectroscopic, natural bond orbital, nonlinear optical and molecular docking studies

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