The second harmonic generation (SHG) properties of two MOFs, obtained from fructose and calcium chloride, were studied using a Non-Linear Optics Multimodal microscope. The first-order hyperpolarizability and the second-order susceptibility were calculated at the DFT level of theory. Moreover, a semi-classical approach to non-linearities in the optical behaviour was used in order to determine the features responsible for the SHG. The MOFs were synthesized both in ethanol and by solid–solid interaction, with a simple, rapid and low-cost methodology with no environmental impact, and were characterized with IR and RAMAN spectroscopy and both the single-crystal and powder X-ray diffraction. Both the metal–carbohydrate-based MOFs show an interesting SHG intensity: in particular, compound 1 shows an average SH intensity more than twice that of sucrose, in agreement with the theoretical results. A favourable combination of optical properties, transparency, thermal and chemical stability makes compound 1 a potential candidate for applications in electro-optics devices.

中文翻译：

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β-D-吡喃果糖氯化钙 MOFs 的非线性光学特性：实验和理论方法

使用非线性光学多模态显微镜研究了从果糖和氯化钙中获得的两种 MOF 的二次谐波产生 (SHG) 特性。一阶超极化率和二阶磁化率是在 DFT 理论水平计算的。此外，还使用了光学行为非线性的半经典方法来确定导致 SHG 的特征。MOFs 是在乙醇中和通过固-固相互作用合成的，方法简单、快速和低成本，对环境没有影响，并用红外和拉曼光谱以及单晶和粉末 X 射线衍射进行表征。两种金属-碳水化合物基 MOF 都显示出有趣的 SHG 强度：特别是，化合物 1 的平均 SH 强度是蔗糖的两倍以上，与理论结果一致。光学性能、透明度、热稳定性和化学稳定性的有利组合使化合物 1 成为电光器件应用的潜在候选者。