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Structure and stability of oligomeric anions [M n X 3n+ 1]- (M = Al, Ga, In; X = F, Cl, Br, I; N = 2-4) : A quantum-chemical study. / Timoshkin, A. Yu.

In: Russian Journal of Inorganic Chemistry, Vol. 54, No. 1, 01.2009, p. 86-99.

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

Harvard

Timoshkin, AY 2009, 'Structure and stability of oligomeric anions [M n X 3n+ 1]- (M = Al, Ga, In; X = F, Cl, Br, I; N = 2-4): A quantum-chemical study', Russian Journal of Inorganic Chemistry, vol. 54, no. 1, pp. 86-99. https://doi.org/10.1134/S0036023609010161

APA

Timoshkin, A. Y. (2009). Structure and stability of oligomeric anions [M n X 3n+ 1]- (M = Al, Ga, In; X = F, Cl, Br, I; N = 2-4): A quantum-chemical study. Russian Journal of Inorganic Chemistry, 54(1), 86-99. https://doi.org/10.1134/S0036023609010161

Vancouver

Timoshkin AY. Structure and stability of oligomeric anions [M n X 3n+ 1]- (M = Al, Ga, In; X = F, Cl, Br, I; N = 2-4): A quantum-chemical study. Russian Journal of Inorganic Chemistry. 2009 Jan;54(1):86-99. https://doi.org/10.1134/S0036023609010161

Author

Timoshkin, A. Yu. / Structure and stability of oligomeric anions [M n X 3n+ 1]- (M = Al, Ga, In; X = F, Cl, Br, I; N = 2-4) : A quantum-chemical study. In: Russian Journal of Inorganic Chemistry. 2009 ; Vol. 54, No. 1. pp. 86-99.

BibTeX

@article{435c9db1061f42718f76956b2e79d288,
title = "Structure and stability of oligomeric anions [M n X 3n+ 1]- (M = Al, Ga, In; X = F, Cl, Br, I; N = 2-4): A quantum-chemical study",
abstract = "The structural and thermodynamic properties of oligomeric anions [M n X3n+ 1]- (M = Al, Ga, In; X = F, Cl, Br, I; n = 2, 3, 4) have been obtained by the density functional theory B3LYP method with the LAN2DZ(d) and LAN2DZ(d)+ basis sets. A wide diversity of structural isomers was found for trimeric fluoride anions M3F 10 - . Among the trimers, except In3F 10 - , the most stable is a linear isomer composed of two MX3 molecules coordinated to the MX 4 - anion. The formation of tetrameric anions M4X 13 - was demonstrated to be thermodynamically allowed at low temperatures at MX3: X - > 4: 1. The existence of higher oligomers is less probable. The affinity of oligomer halides (MX3) n for halide ions increases with an increase in n. The propensity to form oligomeric anions decreases in the series F > Cl = Br > I. The fluoride systems show a tendency to form structures with CN = 5 and 6, these structures for In being the most stable.",
author = "Timoshkin, {A. Yu}",
year = "2009",
month = jan,
doi = "10.1134/S0036023609010161",
language = "English",
volume = "54",
pages = "86--99",
journal = "Russian Journal of Inorganic Chemistry",
issn = "0036-0236",
publisher = "МАИК {"}Наука/Интерпериодика{"}",
number = "1",

}

RIS

TY - JOUR

T1 - Structure and stability of oligomeric anions [M n X 3n+ 1]- (M = Al, Ga, In; X = F, Cl, Br, I; N = 2-4)

T2 - A quantum-chemical study

AU - Timoshkin, A. Yu

PY - 2009/1

Y1 - 2009/1

N2 - The structural and thermodynamic properties of oligomeric anions [M n X3n+ 1]- (M = Al, Ga, In; X = F, Cl, Br, I; n = 2, 3, 4) have been obtained by the density functional theory B3LYP method with the LAN2DZ(d) and LAN2DZ(d)+ basis sets. A wide diversity of structural isomers was found for trimeric fluoride anions M3F 10 - . Among the trimers, except In3F 10 - , the most stable is a linear isomer composed of two MX3 molecules coordinated to the MX 4 - anion. The formation of tetrameric anions M4X 13 - was demonstrated to be thermodynamically allowed at low temperatures at MX3: X - > 4: 1. The existence of higher oligomers is less probable. The affinity of oligomer halides (MX3) n for halide ions increases with an increase in n. The propensity to form oligomeric anions decreases in the series F > Cl = Br > I. The fluoride systems show a tendency to form structures with CN = 5 and 6, these structures for In being the most stable.

AB - The structural and thermodynamic properties of oligomeric anions [M n X3n+ 1]- (M = Al, Ga, In; X = F, Cl, Br, I; n = 2, 3, 4) have been obtained by the density functional theory B3LYP method with the LAN2DZ(d) and LAN2DZ(d)+ basis sets. A wide diversity of structural isomers was found for trimeric fluoride anions M3F 10 - . Among the trimers, except In3F 10 - , the most stable is a linear isomer composed of two MX3 molecules coordinated to the MX 4 - anion. The formation of tetrameric anions M4X 13 - was demonstrated to be thermodynamically allowed at low temperatures at MX3: X - > 4: 1. The existence of higher oligomers is less probable. The affinity of oligomer halides (MX3) n for halide ions increases with an increase in n. The propensity to form oligomeric anions decreases in the series F > Cl = Br > I. The fluoride systems show a tendency to form structures with CN = 5 and 6, these structures for In being the most stable.

UR - http://www.scopus.com/inward/record.url?scp=59549106837&partnerID=8YFLogxK

U2 - 10.1134/S0036023609010161

DO - 10.1134/S0036023609010161

M3 - Article

AN - SCOPUS:59549106837

VL - 54

SP - 86

EP - 99

JO - Russian Journal of Inorganic Chemistry

JF - Russian Journal of Inorganic Chemistry

SN - 0036-0236

IS - 1

ER -

ID: 17372138