Theoretical characterisation of the origin of symmetry distortions in TpCuC1 complexes

Lourdes Cucurull-Sánchez; Feliu Maseras; Agustı́ Lledós

doi:10.1016/S1387-7003(00)00150-7

Theoretical characterisation of the origin of symmetry distortions in TpCuC1 complexes

Lourdes Cucurull-Sánchez, Feliu Maseras, Agustı́ Lledós

Department of Chemistry

Research output: Contribution to journal › Article › Research › peer-review

8 Citations (Scopus)

Abstract

IMOMM(Becke3LYP:MM3) calculations on the [Tp(tBu)]CuC1 and [Tp(tBu),(Me)]CuC1 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. © 2000 Elsevier Science S.A.

Original language	English
Pages (from-to)	590-593
Journal	Inorganic Chemistry Communications
Volume	3
Issue number	11
DOIs	https://doi.org/10.1016/S1387-7003(00)00150-7
Publication status	Published - 1 Jan 2000

Keywords

Copper
Hybrid calculations
Jahn-Teller distortion
Pyrazolylborates

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abstract = "IMOMM(Becke3LYP:MM3) calculations on the [Tp(tBu)]CuC1 and [Tp(tBu),(Me)]CuC1 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. {\textcopyright} 2000 Elsevier Science S.A.",

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AU - Maseras, Feliu

AU - Lledós, Agustı́

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N2 - IMOMM(Becke3LYP:MM3) calculations on the [Tp(tBu)]CuC1 and [Tp(tBu),(Me)]CuC1 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. © 2000 Elsevier Science S.A.

AB - IMOMM(Becke3LYP:MM3) calculations on the [Tp(tBu)]CuC1 and [Tp(tBu),(Me)]CuC1 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. © 2000 Elsevier Science S.A.

KW - Copper

KW - Hybrid calculations

KW - Jahn-Teller distortion

KW - Pyrazolylborates

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DO - 10.1016/S1387-7003(00)00150-7

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