Electronic Structure, Aromaticity, and Physicochemical Characteristics of Carbene, Radical, and Ionic Forms of Compounds of the Imidazole Series, and their Oxo and Thio Analogs |
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Authors: | Yu. B. Vysotsky V. S. Bryantsev O. A. Gorban |
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Affiliation: | (1) Donbass State Academy of Building and Architecture, Makeevka, Donetsk Region, Ukraine |
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Abstract: | The effects of benzannellation, phenyl substitution at the nitrogen atom, protonation at the carbene carbon, ionization, and the state of the carbene center ( 2 or 2) on the electronic structure, diamagnetic susceptibility, induced -electron ring currents, the 1H, 13C, and 14N chemical shifts, and the energies of the lowest electronic transitions of imidazol-2-ylidenes and their oxo and thio analogs were examined in the bound version of -electron perturbation theory. The calculated and experimental data are compared. |
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Keywords: | carbenes aromaticity diamagnetic susceptibility chemical shifts electronic structure electronic spectra |
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