TY - JOUR
T1 - 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
AU - Sun, Hongsui
AU - Thulstrup, Peter W.
AU - Larsen, Sine
AU - Larsen, Erik
PY - 2005/11/1
Y1 - 2005/11/1
N2 - 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.
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
UR - http://www.scopus.com/inward/record.url?scp=29144523191&partnerID=8YFLogxK
M3 - Journal article
AN - SCOPUS:29144523191
SN - 1422-0067
VL - 6
SP - 276
EP - 290
JO - International Journal of Molecular Sciences
JF - International Journal of Molecular Sciences
IS - 11
ER -