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

International Journal of Molecular Sciences

Hongsui Sun²  Peter W. Thulstrup²  Sine Larsen¹ 

[1] Centre for Crystallographic Studies, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen, Denmark;Department of Natural Sciences, The Royal Veterinary and Agricultural University, Thorvaldsensvej 40, DK-1871 Frederiksberg, Denmark

关键词: Di-tert-butylgallium hydroxide;    Dimethylgallium hydroxide;    DFT;    molecular geometry;    force field calculations;    isomer stabilization;    crystal structure;   

DOI  :  10.3390/i6110276

来源: mdpi

【 摘 要 】

Tri-t-butylgallium has been reacted with the macrocycle 1,12-diaza-3,4:9,10-dibenzo-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 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 (CH₃)₂Ga(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 more stable than the dimeric form which therefore must owe its existence to the association with the hydrogen-bonded macrocycle.

【 授权许可】

Unknown   
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