Standard

Reactivity of higher technetium carbonyls in CO replacement: A quantum chemical analysis. / Sidorenko, G.V.; Maltsev, D.A.; Miroslavov, A.E.; Suglobov, D.N.; Baranovskii, V.I.; Gurzhiy, V.V.; Lumpov, A.A.; Tyupina, M.Y.

в: Computational and Theoretical Chemistry, Том 1093, 2016, стр. 55-66.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Sidorenko, GV, Maltsev, DA, Miroslavov, AE, Suglobov, DN, Baranovskii, VI, Gurzhiy, VV, Lumpov, AA & Tyupina, MY 2016, 'Reactivity of higher technetium carbonyls in CO replacement: A quantum chemical analysis', Computational and Theoretical Chemistry, Том. 1093, стр. 55-66. https://doi.org/10.1016/j.comptc.2016.08.013

APA

Sidorenko, G. V., Maltsev, D. A., Miroslavov, A. E., Suglobov, D. N., Baranovskii, V. I., Gurzhiy, V. V., Lumpov, A. A., & Tyupina, M. Y. (2016). Reactivity of higher technetium carbonyls in CO replacement: A quantum chemical analysis. Computational and Theoretical Chemistry, 1093, 55-66. https://doi.org/10.1016/j.comptc.2016.08.013

Vancouver

Sidorenko GV, Maltsev DA, Miroslavov AE, Suglobov DN, Baranovskii VI, Gurzhiy VV и пр. Reactivity of higher technetium carbonyls in CO replacement: A quantum chemical analysis. Computational and Theoretical Chemistry. 2016;1093:55-66. https://doi.org/10.1016/j.comptc.2016.08.013

Author

Sidorenko, G.V. ; Maltsev, D.A. ; Miroslavov, A.E. ; Suglobov, D.N. ; Baranovskii, V.I. ; Gurzhiy, V.V. ; Lumpov, A.A. ; Tyupina, M.Y. / Reactivity of higher technetium carbonyls in CO replacement: A quantum chemical analysis. в: Computational and Theoretical Chemistry. 2016 ; Том 1093. стр. 55-66.

BibTeX

@article{26e2966be91846f381bb67c136df2adc,
title = "Reactivity of higher technetium carbonyls in CO replacement: A quantum chemical analysis",
abstract = "{\textcopyright} 2016 Elsevier B.V.The CO replacement in higher technetium carbonyls (hexacarbonyltechntium cation, pentacarbonyltechnetium halides, and actually existing and hypothetical technetium tetracarbonyl complexes) was analyzed by quantum-chemical calculations. Dissociative and associative mechanisms of the reaction in a vacuum and in solvents were analyzed using the variational transition state theory. The solvent effect on the process was considered within the framework of PCM model and with explicit inclusion of different numbers of solvent molecules. The dissociative pathway was shown to better agree with the experimental data. Higher kinetic stability of the hexacarbonyl cation compared to pentacarbonyl halides and of pentacarbonyl halides compared to related tetracarbonyl complexes is mainly attributable to energetic features of the five-coordinate transition state (cis labilization effect exerted by π-donor ligands), as in related carbonyl complexes of other d metals. Reactivity trends observed within the se",
author = "G.V. Sidorenko and D.A. Maltsev and A.E. Miroslavov and D.N. Suglobov and V.I. Baranovskii and V.V. Gurzhiy and A.A. Lumpov and M.Y. Tyupina",
year = "2016",
doi = "10.1016/j.comptc.2016.08.013",
language = "English",
volume = "1093",
pages = "55--66",
journal = "Computational and Theoretical Chemistry",
issn = "2210-271X",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Reactivity of higher technetium carbonyls in CO replacement: A quantum chemical analysis

AU - Sidorenko, G.V.

AU - Maltsev, D.A.

AU - Miroslavov, A.E.

AU - Suglobov, D.N.

AU - Baranovskii, V.I.

AU - Gurzhiy, V.V.

AU - Lumpov, A.A.

AU - Tyupina, M.Y.

PY - 2016

Y1 - 2016

N2 - © 2016 Elsevier B.V.The CO replacement in higher technetium carbonyls (hexacarbonyltechntium cation, pentacarbonyltechnetium halides, and actually existing and hypothetical technetium tetracarbonyl complexes) was analyzed by quantum-chemical calculations. Dissociative and associative mechanisms of the reaction in a vacuum and in solvents were analyzed using the variational transition state theory. The solvent effect on the process was considered within the framework of PCM model and with explicit inclusion of different numbers of solvent molecules. The dissociative pathway was shown to better agree with the experimental data. Higher kinetic stability of the hexacarbonyl cation compared to pentacarbonyl halides and of pentacarbonyl halides compared to related tetracarbonyl complexes is mainly attributable to energetic features of the five-coordinate transition state (cis labilization effect exerted by π-donor ligands), as in related carbonyl complexes of other d metals. Reactivity trends observed within the se

AB - © 2016 Elsevier B.V.The CO replacement in higher technetium carbonyls (hexacarbonyltechntium cation, pentacarbonyltechnetium halides, and actually existing and hypothetical technetium tetracarbonyl complexes) was analyzed by quantum-chemical calculations. Dissociative and associative mechanisms of the reaction in a vacuum and in solvents were analyzed using the variational transition state theory. The solvent effect on the process was considered within the framework of PCM model and with explicit inclusion of different numbers of solvent molecules. The dissociative pathway was shown to better agree with the experimental data. Higher kinetic stability of the hexacarbonyl cation compared to pentacarbonyl halides and of pentacarbonyl halides compared to related tetracarbonyl complexes is mainly attributable to energetic features of the five-coordinate transition state (cis labilization effect exerted by π-donor ligands), as in related carbonyl complexes of other d metals. Reactivity trends observed within the se

U2 - 10.1016/j.comptc.2016.08.013

DO - 10.1016/j.comptc.2016.08.013

M3 - Article

VL - 1093

SP - 55

EP - 66

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

SN - 2210-271X

ER -

ID: 7927468