The second-harmonic generation intensification derived from localization conjugated π-orbitals in O22−,Chemical Communications

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The second-harmonic generation intensification derived from localization conjugated π-orbitals in O22−
Chemical Communications ( IF 4.3 ) Pub Date : 2018-01-10 00:00:00 , DOI: 10.1039/c7cc08863a
Yunxia Song _{1,

2,

3,

4,

5} , Min Luo _{1,

2,

3,

4,

5} , Fei Liang _{6,

7,

8,

9,

10} , Ning Ye _{1,

2,

3,

4,

5} , Zheshuai Lin _{3,

8,

9,

10,

11}

Affiliation

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 VO_n groups.

中文翻译：

由O ₂^2-中的局域共轭π轨道产生的二次谐波产生增强

具有π共轭基团的分子结构是发现优异的非线性光学（NLO）材料的有利策略。在此，一种新颖的碳酸钒化合物K ₃ [V（O ₂）₂ O] CO ₃（KVCO）结合了两个不同的π轨道基团，离域（CO ₃）² -π轨道基团和局部（O _2））^2- π轨道组，合成。受益于精心安排的[V（O ₂）₂ OCO ₃]单元和双协同π–d–π相互作用，在当前的碳酸盐NLO材料中，KVCO具有最大的二次谐波生成（SHG）效应（约为KDP的20倍）。此外，第一性原理计算阐明了（CO ₃）^2-，（O ₂）^2-和VO _n基团之间的偶联增强机理。

更新日期：2018-02-06

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