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Thermal Conversion of closo −1,2‐(SiMe 3 ) 2 −1,2‐C 2 B 4 H 4 to closo ‐1,6‐(SiMe 3 ) 2 −1,6‐C 2 B 4 H 4 : Structure Determination by Ab Initio Calculations, Gas‐Phase Electron Diffraction, and Low‐Temperature X‐Ray Diffraction
Author(s) -
Maguire John A.,
Lu KaiJuan,
Thomas Colacot J.,
Gray Thomas G.,
Wang Ying,
Eintracht Jason F.,
Hosmane Narayan S.,
Binder Herbert,
Wanitschek Michael,
Borrmann Horst,
Simon Arndt,
Oberhammer Heinz
Publication year - 1997
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.19970030712
Subject(s) - crystallography , chemistry , crystal structure , ab initio quantum chemistry methods , diffraction , ab initio , x ray crystallography , spectroscopy , materials science , molecule , physics , organic chemistry , quantum mechanics , optics
closo −1,2‐(SiMe 3 ) 2 −1,2‐C 2 B 4 H 4 undergoes thermal conversion to 1,6‐(SiMe 3 ) 2 −1,6‐C 2 B 4 H 4 . The reaction pathway was monitored by 11 B NMR spectroscopy. The structures of the 1,2‐ and 1,6‐isomers were optimized at the HF/6‐31 G * ab initio level. Gas‐phase electron diffraction studies for both isomers are reported, as well as low‐temperature X‐ray crystal structure determinations. Comparison of calculated structural data with the data obtained experimentally shows good agreement between theory and experiment.