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[(Trichlorosilyl)dichloroboryl]ethane: Synthesis and Characterisation by Means of Experiment and Theory
Author(s) -
Gastreich Marcus,
Marian Christel M.,
Jüngermann Hardy,
Jansen Martin
Publication year - 1999
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/(sici)1099-0682(199901)1999:1<75::aid-ejic75>3.0.co;2-6
Subject(s) - chemistry , tetrahedron , atomic orbital , density functional theory , molecular orbital , silicon , computational chemistry , yield (engineering) , crystallography , electronic structure , atomic physics , molecule , electron , organic chemistry , quantum mechanics , physics , materials science , metallurgy
A new compound for the molecular synthesis route to high‐demand Si/B/N/C ceramics has been found and is described in this work. We report on an elegant “one‐pot” synthesis of [(trichlorosilyl)dichloroboryl]ethane (TSDE, Cl 3 Si−CH[(CH 3 )(BCl 2 )]) and its structural characterisation by means of nuclear magnetic resonance and (theoretical and experimental) infra‐red spectroscopy. Density functional and Hartree‐Fock calculations combined with a perturbational treatment of the electron correlation have been performed. Both methods yield good agreement of theoretical and experimental spectra, with the perturbational approach being slightly superior. In a similar way to the amino compound [(trichlorosilyl)amino]dichloroborane (TADB), TSDE exhibits a planar coordination of the dichloroboryl terminus but tetrahedral neighbourhoods for both carbon and silicon. The electronic structure has been investigated and a σ − n order of the frontier orbitals shall be discussed.