Tetra-tert-butyl-di-μ-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 W. Thulstrup, Sine Larsen, Erik Larsen*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

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 (CH 3) 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.

Original languageEnglish
JournalInternational Journal of Molecular Sciences
Volume6
Issue number11
Pages (from-to)276-290
Number of pages15
ISSN1422-0067
Publication statusPublished - 1 Nov 2005

Keywords

  • Crystal structure
  • DFT
  • Di-tert-butylgallium hydroxide
  • Dimethylgallium hydroxide
  • Force field calculations
  • Isomer stabilization
  • Molecular geometry

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