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• W2105551777 endingPage "2631" @default.
• W2105551777 startingPage "2622" @default.
• W2105551777 abstract "Abstract The structure and energetics of cyclic BAl 2 H n m ( n =3–6, m =−2 to +1), calculated at the B3LYP/6‐311+G** and QCISD(T)/6‐311++G** levels, are compared with their corresponding homocyclic boron and aluminium analogues. Structures in which the boron and aluminium atoms have coordination numbers of up to six are found to be minima. There is a parallel between structure and bonding in isomers of BAl 2 H 3 2− and BSi 2 H 3 . The number of structures that contain hydrogens out of the BAl 2 ring plane is found to increase from BAl 2 H 3 2− to BAl 2 H 6 + . Double bridging at one bond is common in BAl 2 H 5 and BAl 2 H 6 + . Similarly, species with lone pairs on the divalent boron and aluminium atoms are found to be minima on the potential energy surface of BAl 2 H 3 2− . BAl 2 H 4 − ( 2 b ) is the first example of a structure with planar tetracoordinate boron and aluminium atoms in the same structure. Bridging hydrogen atoms on the BAl bond prefer not to be in the BAl 2 plane so that the π MO is stabilised by π–σ mixing. This stabilisation increases with increasing number of bridging hydrogen atoms. The order of stability of the individual structures is decided by optimising the preference for lower coordination at aluminium, a higher coordination at boron and more bridging hydrogen atoms between BAl bonds. The relative stabilisation energy (RSE) for the minimum energy structures of BAl 2 H n m that contain π‐delocalisation are compared with the corresponding homocyclic aluminium and boron analogues." @default.
• W2105551777 created "2016-06-24" @default.
• W2105551777 creator A5045933769 @default.
• W2105551777 creator A5067380080 @default.
• W2105551777 date "2007-03-08" @default.
• W2105551777 modified "2023-10-17" @default.
• W2105551777 title "Structure and Bonding in Cyclic Isomers of BAl2Hnm (n=3–6,m=−2 to +1): Preference for Planar Tetracoordination, Pyramidal Tricoordination, and Divalency" @default.
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