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Ab initio Quantum-Chemical Study of MX- 4 Anions (M = Al, Ga, In; X = F, Cl, Br, I) in the Gas Phase. / Timoshkin, A. Yu; Suvorov, A. V.; Schaefer, H. F.

в: Russian Journal of General Chemistry, Том 68, № 10, 10.1998, стр. 1609-1612.

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

Harvard

Timoshkin, AY, Suvorov, AV & Schaefer, HF 1998, 'Ab initio Quantum-Chemical Study of MX- 4 Anions (M = Al, Ga, In; X = F, Cl, Br, I) in the Gas Phase', Russian Journal of General Chemistry, Том. 68, № 10, стр. 1609-1612.

APA

Timoshkin, A. Y., Suvorov, A. V., & Schaefer, H. F. (1998). Ab initio Quantum-Chemical Study of MX- 4 Anions (M = Al, Ga, In; X = F, Cl, Br, I) in the Gas Phase. Russian Journal of General Chemistry, 68(10), 1609-1612.

Vancouver

Timoshkin AY, Suvorov AV, Schaefer HF. Ab initio Quantum-Chemical Study of MX- 4 Anions (M = Al, Ga, In; X = F, Cl, Br, I) in the Gas Phase. Russian Journal of General Chemistry. 1998 Окт.;68(10):1609-1612.

Author

Timoshkin, A. Yu ; Suvorov, A. V. ; Schaefer, H. F. / Ab initio Quantum-Chemical Study of MX- 4 Anions (M = Al, Ga, In; X = F, Cl, Br, I) in the Gas Phase. в: Russian Journal of General Chemistry. 1998 ; Том 68, № 10. стр. 1609-1612.

BibTeX

@article{a9b63d6c6124450e989db44e7286c237,
title = "Ab initio Quantum-Chemical Study of MX- 4 Anions (M = Al, Ga, In; X = F, Cl, Br, I) in the Gas Phase",
abstract = "The structural, thermodynamic, and spectral characteristics of four-coordinate MX- 4 anions (M = Al, Ga, In; X = F, Cl, Br, I) and the corresponding trihalides MX3 were calculated by ab initio methods (self-consistent field SCF and density functional B3LYP) in combination with the method of effective core potentials. The calculated spectral characteristics of MX3 and MX- 4 are well consistent with the published experimental data. The calculated affinities for the halide anion correlate with the lengthening of the M-X bond in going from the planar neutral halide MX3 to the tetrahedral MX- 4 anion. The bond lengthening changes in parallel with the frequency of the fully symmetrical stretching vibration v1. In the gas phase the affinity for the halide anion X- is much larger than the energy of interaction with neutral donor molecules, and the four-coordinate anionic form can be expected to be stable even in strongly electron-donor solvents.",
author = "Timoshkin, {A. Yu} and Suvorov, {A. V.} and Schaefer, {H. F.}",
year = "1998",
month = oct,
language = "English",
volume = "68",
pages = "1609--1612",
journal = "Russian Journal of General Chemistry",
issn = "1070-3632",
publisher = "МАИК {"}Наука/Интерпериодика{"}",
number = "10",

}

RIS

TY - JOUR

T1 - Ab initio Quantum-Chemical Study of MX- 4 Anions (M = Al, Ga, In; X = F, Cl, Br, I) in the Gas Phase

AU - Timoshkin, A. Yu

AU - Suvorov, A. V.

AU - Schaefer, H. F.

PY - 1998/10

Y1 - 1998/10

N2 - The structural, thermodynamic, and spectral characteristics of four-coordinate MX- 4 anions (M = Al, Ga, In; X = F, Cl, Br, I) and the corresponding trihalides MX3 were calculated by ab initio methods (self-consistent field SCF and density functional B3LYP) in combination with the method of effective core potentials. The calculated spectral characteristics of MX3 and MX- 4 are well consistent with the published experimental data. The calculated affinities for the halide anion correlate with the lengthening of the M-X bond in going from the planar neutral halide MX3 to the tetrahedral MX- 4 anion. The bond lengthening changes in parallel with the frequency of the fully symmetrical stretching vibration v1. In the gas phase the affinity for the halide anion X- is much larger than the energy of interaction with neutral donor molecules, and the four-coordinate anionic form can be expected to be stable even in strongly electron-donor solvents.

AB - The structural, thermodynamic, and spectral characteristics of four-coordinate MX- 4 anions (M = Al, Ga, In; X = F, Cl, Br, I) and the corresponding trihalides MX3 were calculated by ab initio methods (self-consistent field SCF and density functional B3LYP) in combination with the method of effective core potentials. The calculated spectral characteristics of MX3 and MX- 4 are well consistent with the published experimental data. The calculated affinities for the halide anion correlate with the lengthening of the M-X bond in going from the planar neutral halide MX3 to the tetrahedral MX- 4 anion. The bond lengthening changes in parallel with the frequency of the fully symmetrical stretching vibration v1. In the gas phase the affinity for the halide anion X- is much larger than the energy of interaction with neutral donor molecules, and the four-coordinate anionic form can be expected to be stable even in strongly electron-donor solvents.

UR - http://www.scopus.com/inward/record.url?scp=0032237598&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0032237598

VL - 68

SP - 1609

EP - 1612

JO - Russian Journal of General Chemistry

JF - Russian Journal of General Chemistry

SN - 1070-3632

IS - 10

ER -

ID: 17371956