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Ab initio quantum-chemical investigation of phosphorus trihalides and their donor-acceptor complexes MX3PX3 (M = Al, Ga, In; X = F, Cl, Br, I). / Timoshkin, A. Yu; Suvorov, A. V.; Shaefer, H. F.

In: Russian Journal of General Chemistry, Vol. 69, No. 4, 1999, p. 544-550.

Research output: Contribution to journal › Article › peer-review

Harvard

Timoshkin, AY, Suvorov, AV & Shaefer, HF 1999, 'Ab initio quantum-chemical investigation of phosphorus trihalides and their donor-acceptor complexes MX3PX3 (M = Al, Ga, In; X = F, Cl, Br, I)', Russian Journal of General Chemistry, vol. 69, no. 4, pp. 544-550.

APA

Timoshkin, A. Y., Suvorov, A. V., & Shaefer, H. F. (1999). Ab initio quantum-chemical investigation of phosphorus trihalides and their donor-acceptor complexes MX3PX3 (M = Al, Ga, In; X = F, Cl, Br, I). Russian Journal of General Chemistry, 69(4), 544-550.

Vancouver

Timoshkin AY, Suvorov AV, Shaefer HF. Ab initio quantum-chemical investigation of phosphorus trihalides and their donor-acceptor complexes MX3PX3 (M = Al, Ga, In; X = F, Cl, Br, I). Russian Journal of General Chemistry. 1999;69(4):544-550.

Author

Timoshkin, A. Yu ; Suvorov, A. V. ; Shaefer, H. F. / Ab initio quantum-chemical investigation of phosphorus trihalides and their donor-acceptor complexes MX3PX3 (M = Al, Ga, In; X = F, Cl, Br, I). In: Russian Journal of General Chemistry. 1999 ; Vol. 69, No. 4. pp. 544-550.

BibTeX

@article{11633db42db44995a27a0b57f2a6935b,
title = "Ab initio quantum-chemical investigation of phosphorus trihalides and their donor-acceptor complexes MX3PX3 (M = Al, Ga, In; X = F, Cl, Br, I)",
abstract = "The self-consistent field (SCF) and B3LYP density functional methods in combination with the method of effective core potentials were used to calculate sructural and spectral characteristics of phosphorus trihalides and their adducts MX3PX3 (M = Al, Ga, In; X = F, Cl, Br and I). The calculated vibration frequencies of phosphorus trihalides are well consistent with published data. Halogen substitution for hydrogen in PH3 leads to a significant weakening in donor properties and makes impossible existence of the phosphorus trihalide complexes in the vapor phase. The donor properties of PR3 falls down in the series PBu3 > PPh3 > PMe3 > PH3 > PI3 > PCl3 > PBr3 > PF3. The dissociation enthalpies of MX3PX3 complexes with the same halide atoms vary in the series F > Cl > Br > I and Al > Ga < In. The experimental dissociation enthalpy of AlBr3PBr3 (92 kJ/mol) is probably erroneus.",
author = "Timoshkin, {A. Yu} and Suvorov, {A. V.} and Shaefer, {H. F.}",
year = "1999",
language = "English",
volume = "69",
pages = "544--550",
journal = "Russian Journal of General Chemistry",
issn = "1070-3632",
publisher = "МАИК {"}Наука/Интерпериодика{"}",
number = "4",

}

RIS

TY - JOUR

T1 - Ab initio quantum-chemical investigation of phosphorus trihalides and their donor-acceptor complexes MX3PX3 (M = Al, Ga, In; X = F, Cl, Br, I)

AU - Timoshkin, A. Yu

AU - Suvorov, A. V.

AU - Shaefer, H. F.

PY - 1999

Y1 - 1999

N2 - The self-consistent field (SCF) and B3LYP density functional methods in combination with the method of effective core potentials were used to calculate sructural and spectral characteristics of phosphorus trihalides and their adducts MX3PX3 (M = Al, Ga, In; X = F, Cl, Br and I). The calculated vibration frequencies of phosphorus trihalides are well consistent with published data. Halogen substitution for hydrogen in PH3 leads to a significant weakening in donor properties and makes impossible existence of the phosphorus trihalide complexes in the vapor phase. The donor properties of PR3 falls down in the series PBu3 > PPh3 > PMe3 > PH3 > PI3 > PCl3 > PBr3 > PF3. The dissociation enthalpies of MX3PX3 complexes with the same halide atoms vary in the series F > Cl > Br > I and Al > Ga < In. The experimental dissociation enthalpy of AlBr3PBr3 (92 kJ/mol) is probably erroneus.

AB - The self-consistent field (SCF) and B3LYP density functional methods in combination with the method of effective core potentials were used to calculate sructural and spectral characteristics of phosphorus trihalides and their adducts MX3PX3 (M = Al, Ga, In; X = F, Cl, Br and I). The calculated vibration frequencies of phosphorus trihalides are well consistent with published data. Halogen substitution for hydrogen in PH3 leads to a significant weakening in donor properties and makes impossible existence of the phosphorus trihalide complexes in the vapor phase. The donor properties of PR3 falls down in the series PBu3 > PPh3 > PMe3 > PH3 > PI3 > PCl3 > PBr3 > PF3. The dissociation enthalpies of MX3PX3 complexes with the same halide atoms vary in the series F > Cl > Br > I and Al > Ga < In. The experimental dissociation enthalpy of AlBr3PBr3 (92 kJ/mol) is probably erroneus.

UR - http://www.scopus.com/inward/record.url?scp=0033238674&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0033238674

VL - 69

SP - 544

EP - 550

JO - Russian Journal of General Chemistry

JF - Russian Journal of General Chemistry

SN - 1070-3632

IS - 4

ER -

ID: 17371773