Complementary bonding analysis of the N–Si interaction in pentacoordinated silicon compounds using quantum crystallography
Abstract
Electronic supplementary information (ESI) available: characterization of compounds, crystallographic details, coordinates of optimized structures. CCDC: 1937643, 1937692, 1937940. Abstract The N-Si interaction in two pentacoordinated silicon compounds is investigated based on a complementary bonding analysis, which consists of bonding descriptors from real space and orbital space. These are derived from X-ray wavefunction refinements of high-resolution X-ray diffraction data of single crystals and from isolated-molecule theoretical wavefunctions. DELETED The two pentacoor-dinated compounds only differ in one methylene group, so that the amino substituent is more flexible in one of the structures, hence probing the attractive or repulsive character of the N-Si interaction. All studies suggest weak dative interactions, which do, however, greatly influence the character of the Si-F bond: A strong N-Si interaction results in a weakened Si-F bond, which is quantified in this study experimentally and theoretically.
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