Title of article :
Theoretical characterisation of the origin of symmetry distortions in TpCuCl complexes
Author/Authors :
Lourdes Cucurull-Sanchez، نويسنده , , Feliu Maseras، نويسنده , , Agust?? Lled?s، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2000
Abstract :
IMOMM(Becke3LYP:MM3) calculations on the [TptBu]CuCl and [TptBu,Me]CuCl complexes show that the non-symmetrical arrangement observed around the Cu(II) centre is essentially controlled by a Jahn–Teller effect, and rather independent of the sterical demands of the particular tris(pyrazolyl)borate ligands.
Keywords :
Jahn–Teller distortion , Hybrid calculations , copper , Pyrazolylborates
Journal title :
Inorganic Chemistry Communications
Journal title :
Inorganic Chemistry Communications
