Journal
CHEMICAL COMMUNICATIONS
Volume 54, Issue 12, Pages 1445-1448Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c7cc08863a
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Funding
- National Natural Science Foundation of China [51425205, U1605245, 51602309]
- National Key Research and Development Plan of Ministry of Science and Technology [2016YFB0402104]
- Strategic Priority Research Program of the Chinese Academy of Sciences [XDB20000000]
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Molecular construction with pi-conjugated groups is a favorable strategy to discover superior nonlinear optical (NLO) materials. Herein, a novel vanadium-carbonate compound K-3[V(O-2)(2)O]CO3 (KVCO), which combines two different pi-orbital groups, delocalized (CO3)(2-) pi-orbital groups and localized (O2)(2-) pi-orbital groups, was synthesized. Benefiting from the well-arranged [V(O-2)(2)OCO3] unit and dual-synergistic pi-d-pi interaction, KVCO has the largest second harmonic generation (SHG) effect (about 20 times that of KDP) among the current carbonate NLOmaterials. Moreover, first-principles calculation elucidated the coupling enhancement mechanism between (CO3)(2-), (O-2)(2-) and VOn groups.
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