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

Departament de Química

Producció científica: Contribució a revista › Article › Recerca › Avaluat per experts

7 Cites (Scopus)

Resum

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.

Idioma original	Anglès
Pàgines (de-a)	590-593
Revista	Inorganic Chemistry Communications
Volum	3
Número	11
DOIs	https://doi.org/10.1016/S1387-7003(00)00150-7
Estat de la publicació	Publicada - 1 de gen. 2000

Accés al document

10.1016/S1387-7003(00)00150-7

Com citar-ho

@article{b929511ab4334264a677f378bd6c0f93,

title = "Theoretical characterisation of the origin of symmetry distortions in TpCuC1 complexes",

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.",

keywords = "Copper, Hybrid calculations, Jahn-Teller distortion, Pyrazolylborates",

author = "Lourdes Cucurull-S{\'a}nchez and Feliu Maseras and Agust{\'ı} Lled{\'o}s",

year = "2000",

month = jan,

day = "1",

doi = "10.1016/S1387-7003(00)00150-7",

language = "English",

volume = "3",

pages = "590--593",

journal = "Inorganic Chemistry Communications",

issn = "1387-7003",

publisher = "Elsevier BV",

number = "11",

}

TY - JOUR

T1 - Theoretical characterisation of the origin of symmetry distortions in TpCuC1 complexes

AU - Cucurull-Sánchez, Lourdes

AU - Maseras, Feliu

AU - Lledós, Agustı́

PY - 2000/1/1

Y1 - 2000/1/1

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

U2 - 10.1016/S1387-7003(00)00150-7

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

M3 - Article

SN - 1387-7003

VL - 3

SP - 590

EP - 593

JO - Inorganic Chemistry Communications

JF - Inorganic Chemistry Communications

IS - 11

ER -

Theoretical characterisation of the origin of symmetry distortions in TpCuC1 complexes

Resum

Accés al document

Fingerprint

Com citar-ho