2,2,4,4-Tetra-tert-butyl-1,3,5,2,4-benzotrioxadisilepine-7-carbaldehyde

• Type: Article in International Scientific Journal
• Date: 2010

Authors

L. C. R. Andrade (Author) Other; J. A. Paixão (Author) Other; M. J. M. de Almeida (Author) Other; C. Siquet (Author) Other; F. Borges (Author) FFUP

Journal

Title: Acta Crystallographica Section C: Crystal Structure Communications

Vol. c62 No. 2

Pages: 095-097

ISSN: 0108-2701

Publisher: Blackwell

Indexing

Pubmed / Medline

Scientific classification

FOS: Medical and Health sciences > Other medical sciences

CORDIS: Health sciences

Other information

Resumo (PT): 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. <br> <br> <a target="_blank" href="http://www3.interscience.wiley.com/journal/118551243/abstract "> Texto integral </a> <br> <br>

Abstract (EN): 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. <br> <br> <a target="_blank" href="http://www3.interscience.wiley.com/journal/118551243/abstract "> Full text</a> <br> <br>

Language: Portuguese

Type (Professor's evaluation): Scientific