Tetra-tert-Butyl-di-m-Hydroxo Digallium(III) and 1,12-Diaza-3,4:9,10-Dibenzo-5,8-Dioxo-cyclo-Pentadecane. Structure and Isomers of the Coordination Compound

Hongsui Sun, Peter Thulstrup, Sine Larsen, Erik Larsen
2005 International Journal of Molecular Sciences  
Tri-t-butylgallium has been reacted with the macrocycle 1,12-diaza-3,4:9,10dibenzo-5,8-dioxocyclopentadecane which could be a potential ligand for gallium(III). A reaction product was analyzed and single crystal X-ray diffraction experiments showed that it consisted of the cyclic dimer of di-t-butylgallium-hydroxide hydrogen bonded to the macrocycle. Without a co-crystallized organic molecule di-t-butylgallium hydroxide crystallizes as a trimer. Density functional calculations have been used to
more » ... predict the structures and the total energies for the monomer, dimer, trimer, and tetramer of dimethylgallium hydroxide in order to provide a basis for the understanding of oligomer population for the dimethylgallium hydroxides. Force field calculations are shown to be able to produce a similar strain energy difference for dimer, trimer, and tetramer forms of (CH 3 ) 2 Ga(OH) and this method can economically be used for larger alkyl groups. The force field computations show that the trimeric di-t-butyl gallium(III) hydroxide is much Int. J. Mol. Sci. 2005, 6 277 more stable than the dimeric form which therefore must owe its existence to the association with the hydrogen-bonded macrocycle.
doi:10.3390/i6110276 fatcat:5hfokg2nprdtvfg3fdrkyccem4