Equatorial ligand effects on the diradical character dependence of the second hyperpolarizabilities of open-shell singlet transition-metal dinuclear complexes

Y. Inoue; T. Yamada; B. Champagne; M. Nakano

doi:10.1016/j.cplett.2013.03.030

Equatorial ligand effects on the diradical character dependence of the second hyperpolarizabilities of open-shell singlet transition-metal dinuclear complexes

Y. Inoue, T. Yamada, B. Champagne, M. Nakano

Résultats de recherche: Contribution à un journal/une revue › Article › Revue par des pairs

Résumé

We investigate the equatorial ligand effects on the diradical character (y) dependence of the longitudinal second hyperpolarizability (γ) of the Re(IV)F transition-metal dinuclear complex with different bond lengths using the spin-unrestricted coupled-cluster method. It is found that the equatorial ligands do not affect the intrinsic y-γ relationship nor the dσ-electron dominant contribution to the maximum γ (γ) observed in the bare dinuclear analogs but γ of Re(IV)F is about one order of magnitude larger than that of Re(IV).

langue originale	Anglais
Pages (de - à)	75-79
Nombre de pages	5
journal	Chemical Physics Letters
Volume	570
Les DOIs	https://doi.org/10.1016/j.cplett.2013.03.030
Etat de la publication	Publié - 1 janv. 2013

Accès au document

10.1016/j.cplett.2013.03.030

Autres fichiers et liens

Link to publication in Scopus

PAI n°P7/05 - FS2: Systèmes supramoléculaires fonctionnels (PAI P7/05)
CHAMPAGNE, B. (Co-investigateur), De Vos, D. (Responsable du Projet), Van der Auweraer, M. (Co-investigateur), Jérôme, C. (Co-investigateur), Lazzaroni, R. (Co-investigateur), Marin, G. (Co-investigateur), Jonas, A. (Co-investigateur), Du Prez, F. (Co-investigateur), Vanderzande, D. (Co-investigateur), Van Tendeloo, G. (Co-investigateur), Van Speybroeck, V. (Co-investigateur), NENON, S. (Chercheur) & STAELENS, N. (Chercheur)
1/04/12 → 30/09/17
Projet: Recherche
TINTIN - ARC 09/14-23: Molecular TINkertoys for OpToelectronics and SpINtronics - TINTIN
BONIFAZI, D. (Responsable du Projet), CHAMPAGNE, B. (Co-investigateur), FORENSI, S. (Chercheur), SEGERIE, A. (Chercheur) & Melinte, S. (Co-investigateur)
1/09/09 → 31/08/14
Projet: Recherche

Plateforme Technologique Calcul Intensif
Champagne, B. (!!Manager)
Plateforme technologique Calcul intensif
Equipement/installations: Plateforme technolgique

Contient cette citation

@article{23695801493e4d53ac509a0e62b47957,

title = "Equatorial ligand effects on the diradical character dependence of the second hyperpolarizabilities of open-shell singlet transition-metal dinuclear complexes",

abstract = "We investigate the equatorial ligand effects on the diradical character (y) dependence of the longitudinal second hyperpolarizability (γ) of the Re(IV)F transition-metal dinuclear complex with different bond lengths using the spin-unrestricted coupled-cluster method. It is found that the equatorial ligands do not affect the intrinsic y-γ relationship nor the dσ-electron dominant contribution to the maximum γ (γ) observed in the bare dinuclear analogs but γ of Re(IV)F is about one order of magnitude larger than that of Re(IV).",

author = "Y. Inoue and T. Yamada and B. Champagne and M. Nakano",

year = "2013",

month = jan,

day = "1",

doi = "10.1016/j.cplett.2013.03.030",

language = "English",

volume = "570",

pages = "75--79",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

}

TY - JOUR

T1 - Equatorial ligand effects on the diradical character dependence of the second hyperpolarizabilities of open-shell singlet transition-metal dinuclear complexes

AU - Inoue, Y.

AU - Yamada, T.

AU - Champagne, B.

AU - Nakano, M.

PY - 2013/1/1

Y1 - 2013/1/1

N2 - We investigate the equatorial ligand effects on the diradical character (y) dependence of the longitudinal second hyperpolarizability (γ) of the Re(IV)F transition-metal dinuclear complex with different bond lengths using the spin-unrestricted coupled-cluster method. It is found that the equatorial ligands do not affect the intrinsic y-γ relationship nor the dσ-electron dominant contribution to the maximum γ (γ) observed in the bare dinuclear analogs but γ of Re(IV)F is about one order of magnitude larger than that of Re(IV).

AB - We investigate the equatorial ligand effects on the diradical character (y) dependence of the longitudinal second hyperpolarizability (γ) of the Re(IV)F transition-metal dinuclear complex with different bond lengths using the spin-unrestricted coupled-cluster method. It is found that the equatorial ligands do not affect the intrinsic y-γ relationship nor the dσ-electron dominant contribution to the maximum γ (γ) observed in the bare dinuclear analogs but γ of Re(IV)F is about one order of magnitude larger than that of Re(IV).

UR - http://www.scopus.com/inward/record.url?scp=84877066304&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2013.03.030

DO - 10.1016/j.cplett.2013.03.030

M3 - Article

AN - SCOPUS:84877066304

SN - 0009-2614

VL - 570

SP - 75

EP - 79

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Equatorial ligand effects on the diradical character dependence of the second hyperpolarizabilities of open-shell singlet transition-metal dinuclear complexes

Résumé

Accès au document

Autres fichiers et liens

Empreinte digitale

Projets

PAI n°P7/05 - FS2: Systèmes supramoléculaires fonctionnels (PAI P7/05)

TINTIN - ARC 09/14-23: Molecular TINkertoys for OpToelectronics and SpINtronics - TINTIN

Équipement

Plateforme Technologique Calcul Intensif

Contient cette citation