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Chelate effect : The importance of reorganization energy. / Davydova, E. I.; Sevastianova, T. N.; Timoshkin, A. Y.; Suvorov, A. V.; Frenking, G.

в: International Journal of Quantum Chemistry, Том 100, № 4 SPEC. ISS., 15.11.2004, стр. 419-425.

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

Harvard

Davydova, EI, Sevastianova, TN, Timoshkin, AY, Suvorov, AV & Frenking, G 2004, 'Chelate effect: The importance of reorganization energy', International Journal of Quantum Chemistry, Том. 100, № 4 SPEC. ISS., стр. 419-425. https://doi.org/10.1002/qua.20094, https://doi.org/10.1002/qua.20094

APA

Davydova, E. I., Sevastianova, T. N., Timoshkin, A. Y., Suvorov, A. V., & Frenking, G. (2004). Chelate effect: The importance of reorganization energy. International Journal of Quantum Chemistry, 100(4 SPEC. ISS.), 419-425. https://doi.org/10.1002/qua.20094, https://doi.org/10.1002/qua.20094

Vancouver

Davydova EI, Sevastianova TN, Timoshkin AY, Suvorov AV, Frenking G. Chelate effect: The importance of reorganization energy. International Journal of Quantum Chemistry. 2004 Нояб. 15;100(4 SPEC. ISS.):419-425. https://doi.org/10.1002/qua.20094, https://doi.org/10.1002/qua.20094

Author

Davydova, E. I. ; Sevastianova, T. N. ; Timoshkin, A. Y. ; Suvorov, A. V. ; Frenking, G. / Chelate effect : The importance of reorganization energy. в: International Journal of Quantum Chemistry. 2004 ; Том 100, № 4 SPEC. ISS. стр. 419-425.

BibTeX

@article{8b1554687b1c4377b22a0a55705138e1,
title = "Chelate effect: The importance of reorganization energy",
abstract = "The chelate effect has been theoretically studied at the Becke's three-parameter exchange functional and the gradient-corrected functional of Lee, Yang, and Paar/double-ζ polarization level of theory. The influence of ligand, metal, and halogen nature on the chelate effect was analyzed for complexes of group 14 element tetrahalides with monodentate and bidentate nitrogen-containing donors. It is shown that the large reorganization energy of the 2,2′-bipyridine ligand (≈32 kJ mol-1) shadows the chelate effect. The same conclusion holds for other ligands, which undergo significant reorganization upon complex formation. 1,10-Phenanthroline does not have such a large reorganization energy, and its complexes are therefore more stable in the gas phase than are complexes with bipyridine.",
keywords = "Bidentate ligands, Chelate effect, Germanium and tin tetrahalides, Reorganization energy, Silicon",
author = "Davydova, {E. I.} and Sevastianova, {T. N.} and Timoshkin, {A. Y.} and Suvorov, {A. V.} and G. Frenking",
year = "2004",
month = nov,
day = "15",
doi = "10.1002/qua.20094",
language = "English",
volume = "100",
pages = "419--425",
journal = "International Journal of Quantum Chemistry",
issn = "0020-7608",
publisher = "Wiley-Blackwell",
number = "4 SPEC. ISS.",

}

RIS

TY - JOUR

T1 - Chelate effect

T2 - The importance of reorganization energy

AU - Davydova, E. I.

AU - Sevastianova, T. N.

AU - Timoshkin, A. Y.

AU - Suvorov, A. V.

AU - Frenking, G.

PY - 2004/11/15

Y1 - 2004/11/15

N2 - The chelate effect has been theoretically studied at the Becke's three-parameter exchange functional and the gradient-corrected functional of Lee, Yang, and Paar/double-ζ polarization level of theory. The influence of ligand, metal, and halogen nature on the chelate effect was analyzed for complexes of group 14 element tetrahalides with monodentate and bidentate nitrogen-containing donors. It is shown that the large reorganization energy of the 2,2′-bipyridine ligand (≈32 kJ mol-1) shadows the chelate effect. The same conclusion holds for other ligands, which undergo significant reorganization upon complex formation. 1,10-Phenanthroline does not have such a large reorganization energy, and its complexes are therefore more stable in the gas phase than are complexes with bipyridine.

AB - The chelate effect has been theoretically studied at the Becke's three-parameter exchange functional and the gradient-corrected functional of Lee, Yang, and Paar/double-ζ polarization level of theory. The influence of ligand, metal, and halogen nature on the chelate effect was analyzed for complexes of group 14 element tetrahalides with monodentate and bidentate nitrogen-containing donors. It is shown that the large reorganization energy of the 2,2′-bipyridine ligand (≈32 kJ mol-1) shadows the chelate effect. The same conclusion holds for other ligands, which undergo significant reorganization upon complex formation. 1,10-Phenanthroline does not have such a large reorganization energy, and its complexes are therefore more stable in the gas phase than are complexes with bipyridine.

KW - Bidentate ligands

KW - Chelate effect

KW - Germanium and tin tetrahalides

KW - Reorganization energy

KW - Silicon

UR - http://www.scopus.com/inward/record.url?scp=7544239866&partnerID=8YFLogxK

U2 - 10.1002/qua.20094

DO - 10.1002/qua.20094

M3 - Article

VL - 100

SP - 419

EP - 425

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

SN - 0020-7608

IS - 4 SPEC. ISS.

ER -

ID: 5038862