Energetic Property and Aromaticity in various Divalent Carbenes Derivatives: DFT and NMR Studies

Soleymani, Reza; Dijvejin, Reihaneh Dehghanian; Hesar, Asiyeh Fallahi Gozal Abad

doi:10.13005/ojc/280304

Cited by 2 publications

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“…First, the AMT structure was optimized by B3LYP/6-311G (d, p) method for calculated electronic potential amounts, then calculated the electronic potential amounts in structure [56][57][58][59][60]. Molecular electronic potential maps (MEPM) in fact determine conditions that present the most electrophilic attack probability to these points and they are reactivity value detector of various parts of molecule.…”

Section: Molecular Electronic Potential Mapsmentioning

confidence: 99%

Synthesis [1-(4-acetylphenyl)-3-(2-methylphenyl)]triazene: NMR, Vibrational, X-ray Crystallography Characterization with HF/DFT Studies

Soleymani

Aghaei²,

Shahvali

2018

Egypt. J. Chem.

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[1-(4-acetylphenyl)-3-(2-methylphenyl)]triazene (AMT) was synthesized by experimental methods, its chemical and spectrometric properties were studied by FT-IR, FT-Raman, 1 H-NMR, 13 C-NMR and X-ray single-crystal diffraction methods. The obtained results showed that this structure has orthorombic system with space group of pbca and eight molecules in unit cell. Its unit cell parameters comprise a=8.0665(2), b=8.0019(2) and c=21.5249(5). Then molecular number of [1-(4-acetylphenyl)-3-(2-methylphenyl)]triazene (AMT) structure has been studied by HF/DFT methods. However, FT-IR, FT-Raman, 1 H-NMR, 13 C-NMR spectra were analyzed that the obtained results for vibrational spectra and amount of chemical shift correspond significantly with theoretical methods. Some structural parameters such as bonds length, bonds angle and dihedral angle were studied using theoretical and experimental methods. The parameters such as thermodynamical parameters, dipole moment, HOMO and LUMO energetic values, electrophilicity (ω), chemical potential(μ), chemical hardness(η) and max amount of electronic charge transfer (ΔN max) are calculated for this compound in conclusion. The proposed methods were successfully applied to the determination of vibrational spectra, chemical shift amounts and structural parameters.

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Section: Molecular Electronic Potential Mapsmentioning

confidence: 99%