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Relationship between the energy of donor-acceptor bond and the reorganization energy in molecular complexes. / Timoshkin, A. Y.; Davydova, E. I.; Sevastianova, T. N.; Suvorov, A. V.; Schaefer, H. F.

в: International Journal of Quantum Chemistry, Том 88, № 4, 15.06.2002, стр. 436-440.

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

Harvard

Timoshkin, AY, Davydova, EI, Sevastianova, TN, Suvorov, AV & Schaefer, HF 2002, 'Relationship between the energy of donor-acceptor bond and the reorganization energy in molecular complexes', International Journal of Quantum Chemistry, Том. 88, № 4, стр. 436-440. https://doi.org/10.1002/qua.10073, https://doi.org/10.1002/qua.10073

APA

Timoshkin, A. Y., Davydova, E. I., Sevastianova, T. N., Suvorov, A. V., & Schaefer, H. F. (2002). Relationship between the energy of donor-acceptor bond and the reorganization energy in molecular complexes. International Journal of Quantum Chemistry, 88(4), 436-440. https://doi.org/10.1002/qua.10073, https://doi.org/10.1002/qua.10073

Vancouver

Timoshkin AY, Davydova EI, Sevastianova TN, Suvorov AV, Schaefer HF. Relationship between the energy of donor-acceptor bond and the reorganization energy in molecular complexes. International Journal of Quantum Chemistry. 2002 Июнь 15;88(4):436-440. https://doi.org/10.1002/qua.10073, https://doi.org/10.1002/qua.10073

Author

Timoshkin, A. Y. ; Davydova, E. I. ; Sevastianova, T. N. ; Suvorov, A. V. ; Schaefer, H. F. / Relationship between the energy of donor-acceptor bond and the reorganization energy in molecular complexes. в: International Journal of Quantum Chemistry. 2002 ; Том 88, № 4. стр. 436-440.

BibTeX

@article{0a0e3d820836444595ca44627f4ac120,
title = "Relationship between the energy of donor-acceptor bond and the reorganization energy in molecular complexes",
abstract = "Donor-acceptor complexes of silicon halides with ammonia, pyridine, and 2,2′bipyridine SiX4 · nD (X = F, Cl, Br) have been studied at the B3LYP/pVDZ level of theory. Energies of the donor-acceptor bond have been estimated taking into account the reorganization energy of the donor and acceptor fragments and basis set superposition error correction. Despite of the very low (or even negative) dissociation energy of SiX4 · nD into free fragments, the Si-N bonding in all complexes is rather strong (75-220 kJ mol-1). It is the reorganization energy of the acceptor SiX4 (75-280 kJ mol-1) that governs the dissociation energy of the complex. Thus, in contrast to the complexes of group 13 halides, the reorganization effects are crucial for the complexes of group 14 halides, and their neglecting leads to erroneous conclusions about the strength of the donor-acceptor bond in these systems.",
keywords = "Dissociation energy, Donor-acceptor bond energy, Donor-acceptor complexes, Reorganization energy, Silicon halides",
author = "Timoshkin, {A. Y.} and Davydova, {E. I.} and Sevastianova, {T. N.} and Suvorov, {A. V.} and Schaefer, {H. F.}",
year = "2002",
month = jun,
day = "15",
doi = "10.1002/qua.10073",
language = "English",
volume = "88",
pages = "436--440",
journal = "International Journal of Quantum Chemistry",
issn = "0020-7608",
publisher = "Wiley-Blackwell",
number = "4",

}

RIS

TY - JOUR

T1 - Relationship between the energy of donor-acceptor bond and the reorganization energy in molecular complexes

AU - Timoshkin, A. Y.

AU - Davydova, E. I.

AU - Sevastianova, T. N.

AU - Suvorov, A. V.

AU - Schaefer, H. F.

PY - 2002/6/15

Y1 - 2002/6/15

N2 - Donor-acceptor complexes of silicon halides with ammonia, pyridine, and 2,2′bipyridine SiX4 · nD (X = F, Cl, Br) have been studied at the B3LYP/pVDZ level of theory. Energies of the donor-acceptor bond have been estimated taking into account the reorganization energy of the donor and acceptor fragments and basis set superposition error correction. Despite of the very low (or even negative) dissociation energy of SiX4 · nD into free fragments, the Si-N bonding in all complexes is rather strong (75-220 kJ mol-1). It is the reorganization energy of the acceptor SiX4 (75-280 kJ mol-1) that governs the dissociation energy of the complex. Thus, in contrast to the complexes of group 13 halides, the reorganization effects are crucial for the complexes of group 14 halides, and their neglecting leads to erroneous conclusions about the strength of the donor-acceptor bond in these systems.

AB - Donor-acceptor complexes of silicon halides with ammonia, pyridine, and 2,2′bipyridine SiX4 · nD (X = F, Cl, Br) have been studied at the B3LYP/pVDZ level of theory. Energies of the donor-acceptor bond have been estimated taking into account the reorganization energy of the donor and acceptor fragments and basis set superposition error correction. Despite of the very low (or even negative) dissociation energy of SiX4 · nD into free fragments, the Si-N bonding in all complexes is rather strong (75-220 kJ mol-1). It is the reorganization energy of the acceptor SiX4 (75-280 kJ mol-1) that governs the dissociation energy of the complex. Thus, in contrast to the complexes of group 13 halides, the reorganization effects are crucial for the complexes of group 14 halides, and their neglecting leads to erroneous conclusions about the strength of the donor-acceptor bond in these systems.

KW - Dissociation energy

KW - Donor-acceptor bond energy

KW - Donor-acceptor complexes

KW - Reorganization energy

KW - Silicon halides

UR - http://www.scopus.com/inward/record.url?scp=0037097238&partnerID=8YFLogxK

U2 - 10.1002/qua.10073

DO - 10.1002/qua.10073

M3 - Article

VL - 88

SP - 436

EP - 440

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

SN - 0020-7608

IS - 4

ER -

ID: 5038729