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Bis[acetylacetonato(1—)‐ O , O ]di(cyanato‐ N )silicon(IV): A Neutral Hexacoordinate Silicon Complex with Two Cyanato‐ N Ligands
Author(s) -
Tacke Reinhold,
Bertermann Rüdiger,
Penka Martin,
Seiler Oliver
Publication year - 2003
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.200300259
Subject(s) - hexacoordinate , silicon , chemistry , crystal structure , crystallography , cis–trans isomerism , stereochemistry , organic chemistry
The neutral hexacoordinate silicon(IV) complex cis ‐[(acac) 2 Si(NCO) 2 ] ( cis ‐ 8 ; acac = acetylacetonato‐ O , O ) was synthesized, starting from Si(NCO) 4 . Compound cis ‐ 8 was structurally characterized in the solid state ( 13 C, 15 N, and 29 Si MAS NMR; crystal structure analysis) and in solution ( 1 H, 13 C, and 29 Si NMR). The experimental investigations were complemented by computational studies (RI‐MP2 geometry optimizations of cis ‐ 8 and trans ‐ 8 and of the corresponding cyanato‐ O isomers cis ‐[(acac) 2 Si (OCN) 2 ] ( cis ‐ 9 ) and trans ‐[(acac) 2 Si(OCN) 2 ] ( trans ‐ 9 ); calculations of the 29 Si NMR chemical shifts of cis ‐ 8 , trans ‐ 8 , cis ‐ 9 and trans ‐ 9 using the optimized structures).