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Issue 12, 2018
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The second-harmonic generation intensification derived from localization conjugated π-orbitals in O22−

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Abstract

Molecular construction with π-conjugated groups is a favorable strategy to discover superior nonlinear optical (NLO) materials. Herein, a novel vanadium-carbonate compound K3[V(O2)2O]CO3 (KVCO), which combines two different π-orbital groups, delocalized (CO3)2− π-orbital groups and localized (O2)2− π-orbital groups, was synthesized. Benefiting from the well-arranged [V(O2)2OCO3] unit and dual-synergistic π–d–π interaction, KVCO has the largest second harmonic generation (SHG) effect (about 20 times that of KDP) among the current carbonate NLO materials. Moreover, first-principles calculation elucidated the coupling enhancement mechanism between (CO3)2−, (O2)2− and VOn groups.

Graphical abstract: The second-harmonic generation intensification derived from localization conjugated π-orbitals in O22−

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Publication details

The article was received on 17 Nov 2017, accepted on 10 Jan 2018 and first published on 10 Jan 2018


Article type: Communication
DOI: 10.1039/C7CC08863A
Citation: Chem. Commun., 2018,54, 1445-1448
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    The second-harmonic generation intensification derived from localization conjugated π-orbitals in O22−

    Y. Song, M. Luo, F. Liang, N. Ye and Z. Lin, Chem. Commun., 2018, 54, 1445
    DOI: 10.1039/C7CC08863A

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