Research output: Contribution to journal › Article › peer-review
The structural and thermodynamic properties of oligomers of Group IIIA metal trihalides [MX3] n (M = Al, Ga, In; X = F, Cl, Br, I; n = 2, 3, 4) have been obtained by the density functional theory B3LYP/LANL2DZ(d) method. The processes of tri-and tetramerization of trifluorides are exothermic and favorable at low temperatures. The fraction of trimeric molecules in aluminum and gallium chloride vapors is small (∼10-3%). For Al3Cl9 and Al 4Cl12, in addition to the expected cyclic structures with three and four chloride bridges, the existence of their high-energy isomers with, respectively, six and eight bridging halogen atoms has been predicted.
Original language | English |
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Pages (from-to) | 254-260 |
Number of pages | 7 |
Journal | Russian Journal of Inorganic Chemistry |
Volume | 53 |
Issue number | 2 |
DOIs | |
State | Published - Feb 2008 |
ID: 17372409