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

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

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 language	English
Journal	International Journal of Molecular Sciences
Volume	6
Issue number	11
Pages (from-to)	276-290
Number of pages	15
ISSN	1422-0067
Publication status	Published - 1 Nov 2005

Keywords

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

Cite this

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. / Sun, Hongsui; Thulstrup, Peter W.; Larsen, Sine et al.

In: International Journal of Molecular Sciences, Vol. 6, No. 11, 01.11.2005, p. 276-290.

Research output: Contribution to journal › Journal article › Research › peer-review

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title = "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",

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.",

keywords = "Crystal structure, DFT, Di-tert-butylgallium hydroxide, Dimethylgallium hydroxide, Force field calculations, Isomer stabilization, Molecular geometry",

author = "Hongsui Sun and Thulstrup, {Peter W.} and Sine Larsen and Erik Larsen",

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AU - Sun, Hongsui

AU - Thulstrup, Peter W.

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AU - Larsen, Erik

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AB - 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.

KW - Crystal structure

KW - DFT

KW - Di-tert-butylgallium hydroxide

KW - Dimethylgallium hydroxide

KW - Force field calculations

KW - Isomer stabilization

KW - Molecular geometry

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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

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