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.

Язык оригиналаанглийский
Страницы (с-по)1609-1612
Число страниц4
ЖурналRussian Journal of General Chemistry
Том68
Номер выпуска10
СостояниеОпубликовано - окт 1998

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