Synthesis and quadratic molecular hyperpolarizabilities of two new chiral boronates: Computational and experimental study

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• 作者：Horacio Reyes ; Jos&#xe9 ; Mar&#xed ; a Rivera ; Norberto Farf&#xe1 ; n ; Rosa Santillan ; Pascal G. Lacroix ; Christine Lepetit and Keitaro Nakatani
• 关键词：NLO ; Boronates ; DFT and semi-empirical calculations
• 刊名：Journal of Organometallic Chemistry
• 出版年：2005
• 期刊代码：64_0022328x
• 类别：ch
• 出版时间：2005
• 卷：690
• 期：16
• 页码：3737-3745
• 文件大小：234 K

摘要

A monomeric boronate and an oxobridged chiral dimer were obtained by reaction of the ligand derived from 4-diethylaminosalicylaldehyde with (R)-(−)-phenylglycinol, and phenyl boronic acid or boric acid. The compounds were fully characterized by spectroscopic techniques (¹H, ¹³C, ¹¹B NMR, elemental analyses, IR and masses spectrometry); and their molecular hyperpolarizabilities were investigated by the electric field induced second harmonic (EFISH) technique and semi-empirical calculations. The experimental quadratic hyperpolarizability which is equal to 9.8 × 10⁻³⁰ cm⁵ esu⁻¹ at 1.064 μm for the monomeric derivative rises to 19.5 × 10⁻³⁰ cm⁵ esu⁻¹ in the dimeric specie.