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Prethodno priopćenje
https://doi.org/10.5562/cca2681

Comparison of DFT Methods for the Investigation of the Reduction Mechanisms of Aromatic Nitro- and Nitroso Compounds

Marko Tomin ; Ruđer Bošković Institute, Bijenička cesta 54, HR-10000 Zagreb, Croatia
Igor Rončević ; Faculty of Science, University of Zagreb, Horvatovac 102A, HR-10000 Zagreb, Croatia
Zlatko Mihalić ; Faculty of Science, University of Zagreb, Horvatovac 102A, HR-10000 Zagreb, Croatia

Puni tekst: engleski, pdf (500 KB) str. 31-35 preuzimanja: 1.394* citiraj
APA 6th Edition
Tomin, M., Rončević, I. i Mihalić, Z. (2016). Comparison of DFT Methods for the Investigation of the Reduction Mechanisms of Aromatic Nitro- and Nitroso Compounds. Croatica Chemica Acta, 89 (1), 31-35. https://doi.org/10.5562/cca2681
MLA 8th Edition
Tomin, Marko, et al. "Comparison of DFT Methods for the Investigation of the Reduction Mechanisms of Aromatic Nitro- and Nitroso Compounds." Croatica Chemica Acta, vol. 89, br. 1, 2016, str. 31-35. https://doi.org/10.5562/cca2681. Citirano 18.09.2021.
Chicago 17th Edition
Tomin, Marko, Igor Rončević i Zlatko Mihalić. "Comparison of DFT Methods for the Investigation of the Reduction Mechanisms of Aromatic Nitro- and Nitroso Compounds." Croatica Chemica Acta 89, br. 1 (2016): 31-35. https://doi.org/10.5562/cca2681
Harvard
Tomin, M., Rončević, I., i Mihalić, Z. (2016). 'Comparison of DFT Methods for the Investigation of the Reduction Mechanisms of Aromatic Nitro- and Nitroso Compounds', Croatica Chemica Acta, 89(1), str. 31-35. https://doi.org/10.5562/cca2681
Vancouver
Tomin M, Rončević I, Mihalić Z. Comparison of DFT Methods for the Investigation of the Reduction Mechanisms of Aromatic Nitro- and Nitroso Compounds. Croatica Chemica Acta [Internet]. 2016 [pristupljeno 18.09.2021.];89(1):31-35. https://doi.org/10.5562/cca2681
IEEE
M. Tomin, I. Rončević i Z. Mihalić, "Comparison of DFT Methods for the Investigation of the Reduction Mechanisms of Aromatic Nitro- and Nitroso Compounds", Croatica Chemica Acta, vol.89, br. 1, str. 31-35, 2016. [Online]. https://doi.org/10.5562/cca2681

Sažetak
The main goal of this paper is to find an adequate level of theory for the computational investigation of the reduction mechanisms of aromatic nitro- and nitroso compounds. To this end, five standard reduction potentials of nitro- and nitrosobenzene in three different solvents and four pKa values of species involved in the mechanism were compared with the values calculated at different DFT and CBS-X levels of theory. Out of fourteen tested functionals, five showed good linear correlation between calculated and experimental ΔrG° values. However, at all explored levels of theory, the calculated ΔrG° values systematically deviate from the experimental ones, indicating the necessity of better description of solvation effects for charged species, possibly via a cluster-continuum approach.

Creative Commons License This work is licensed under a Creative Commons Attribution 4.0 International License.

Ključne riječi
aromatic nitro compounds; reduction mechanism; DFT calculations; solvation

Hrčak ID: 151120

URI
https://hrcak.srce.hr/151120

Posjeta: 2.051 *