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2,2,4,4-Tetra-tert-butyl-1,3,5,2,4-benzotrioxadisilepine-7-carbaldehyde
- Source :
- Acta Crystallographica Section C Crystal Structure Communications. 62:o95-o97
- Publication Year :
- 2006
- Publisher :
- International Union of Crystallography (IUCr), 2006.
-
Abstract
- The molecule of the title compound, C23H40O4Si2, features an approximate non-crystallographic C2 symmetry axis. The aldehyde group is disordered over two positions with similar occupancies. The geometry of the isolated molecule was studied by ab initio quantum mechanical calculations employing a molecular orbital Hartree-Fock method. The calculations reproduce well the equilibrium geometry but slightly overestimate the value of the Si-O bond lengths of the trioxadisilepine ring.
- Subjects :
- chemistry.chemical_classification
Chemistry
Ab initio
General Medicine
Crystal structure
Ring (chemistry)
Aldehyde
General Biochemistry, Genetics and Molecular Biology
Bond length
Crystallography
Computational chemistry
Ab initio quantum chemistry methods
Molecule
Molecular orbital
Physics::Chemical Physics
Subjects
Details
- ISSN :
- 01082701
- Volume :
- 62
- Database :
- OpenAIRE
- Journal :
- Acta Crystallographica Section C Crystal Structure Communications
- Accession number :
- edsair.doi.dedup.....bafc8eb0405312d4a34f409afe13907b
- Full Text :
- https://doi.org/10.1107/s0108270105043052