Enhancement of the second hyperpolarizability by dσ electrons in one-dimensional tetrametallic transition-metal systems

H. Fukui; M. Nakano; B. Champagne

doi:10.1016/j.cplett.2012.01.020

Enhancement of the second hyperpolarizability by dσ electrons in one-dimensional tetrametallic transition-metal systems

H. Fukui, M. Nakano, B. Champagne

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Résumé

The second hyperpolarizabilities (γ) of the one-dimensional Cr(II) and Mo(II) tetrametallic systems are investigated by focusing on their dependences on the open-shell singlet characters and by comparing with those of their dimetallic analogs. Significant enhancements of γ are observed in tetrametallic systems, which are attributed to the dσ electrons with an intermediate open-shell character. The present results enable us to extend the concept of 'σ-dominant third-order NLO' obtained in dimetallic transition-metal systems to general one-dimensional polymetallic systems.

langue originale	Anglais
Pages (de - à)	11-15
Nombre de pages	5
journal	Chemical Physics Letters
Volume	527
Les DOIs	https://doi.org/10.1016/j.cplett.2012.01.020
Etat de la publication	Publié - 27 févr. 2012

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10.1016/j.cplett.2012.01.020

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Systèmes supramoléculaires fonctionnels (PAI P6/27)
Champagne, B., Wouters, J., BOTEK, E., DE WERGIFOSSE, M., GUTHMULLER, J., Liegeois, V., NORBERG, B., Plaquet, A., STAELENS, N. & Vercauteren, D.
1/01/07 → 31/12/11
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Plateforme Technologique Calcul Intensif
Benoît Champagne (!!Manager)
Plateforme technologique Calcul intensif
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title = "Enhancement of the second hyperpolarizability by dσ electrons in one-dimensional tetrametallic transition-metal systems",

abstract = "The second hyperpolarizabilities (γ) of the one-dimensional Cr(II) and Mo(II) tetrametallic systems are investigated by focusing on their dependences on the open-shell singlet characters and by comparing with those of their dimetallic analogs. Significant enhancements of γ are observed in tetrametallic systems, which are attributed to the dσ electrons with an intermediate open-shell character. The present results enable us to extend the concept of 'σ-dominant third-order NLO' obtained in dimetallic transition-metal systems to general one-dimensional polymetallic systems.",

author = "H. Fukui and M. Nakano and B. Champagne",

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doi = "10.1016/j.cplett.2012.01.020",

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AU - Fukui, H.

AU - Nakano, M.

AU - Champagne, B.

PY - 2012/2/27

Y1 - 2012/2/27

N2 - The second hyperpolarizabilities (γ) of the one-dimensional Cr(II) and Mo(II) tetrametallic systems are investigated by focusing on their dependences on the open-shell singlet characters and by comparing with those of their dimetallic analogs. Significant enhancements of γ are observed in tetrametallic systems, which are attributed to the dσ electrons with an intermediate open-shell character. The present results enable us to extend the concept of 'σ-dominant third-order NLO' obtained in dimetallic transition-metal systems to general one-dimensional polymetallic systems.

AB - The second hyperpolarizabilities (γ) of the one-dimensional Cr(II) and Mo(II) tetrametallic systems are investigated by focusing on their dependences on the open-shell singlet characters and by comparing with those of their dimetallic analogs. Significant enhancements of γ are observed in tetrametallic systems, which are attributed to the dσ electrons with an intermediate open-shell character. The present results enable us to extend the concept of 'σ-dominant third-order NLO' obtained in dimetallic transition-metal systems to general one-dimensional polymetallic systems.

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M3 - Article

AN - SCOPUS:84857232191

SN - 0009-2614

VL - 527

SP - 11

EP - 15

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Enhancement of the second hyperpolarizability by dσ electrons in one-dimensional tetrametallic transition-metal systems

Résumé

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Systèmes supramoléculaires fonctionnels (PAI P6/27)

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Plateforme Technologique Calcul Intensif

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