DOI

Systematic theoretical studies of the [XMYH]n, inorganic rings and clusters (M = Al, Ga, In; Y = N, P, As; X = H, F, Cl, Br, I; n = 1-6) have been carried out using hybrid Hartree-Fock density functional theory. A consistent set of the structural and thermodynamic properties has been obtained. The stability of the MY bond decreases in the order Al > Ga ≥ In; N ≫ P > As. Terminal groups X have a minor influence on the subsequent elimination enthalpies of the clusters. In the case of X = H, hydrogen elimination makes formation of the [HMYH]6 oligomers from MH 3 and YH3 thermodynamically favorable; while in the case of halide substituents, formation of [XMYH]6 is thermodynamically unfavorable, except for the system with the strongest MY bond (AIN). Substitution of the acidic hydrogen by X is favorable energetically for all [HMYH]6 clusters, but is complicated by the processes of cluster destruction to form the [X2MYH2]2 dimers. The high stability of the [HMNH]6 clusters makes them attractive single-source precursors for the production of 13-15 composites.

Язык оригиналаанглийский
Страницы (с-по)3080-3089
Число страниц10
ЖурналInorganic Chemistry
Том43
Номер выпуска10
DOI
СостояниеОпубликовано - 17 мая 2004

    Предметные области Scopus

  • Физическая и теоретическая химия
  • Неорганическая химия

ID: 17373365