Donmez Emine, Kara Hulya, Karakaş Asli, Unver Hüseyin, Elmali Ayhan
Balikesir University, Faculty of Art and Sciences, Department of Physics, TR-10100 Balikesir, Turkey.
Spectrochim Acta A Mol Biomol Spectrosc. 2007 Apr;66(4-5):1141-6. doi: 10.1016/j.saa.2006.05.027. Epub 2006 Jun 3.
N,N'-(2-Hydroxy-propane-1,3-diyl)-bis(5-nitrosalicylaldiminato-N,O)-copper(II) has been synthesized. The crystal structure has been determined by X-ray diffraction analysis, and linear optical characterization has been determined by UV-vis spectroscopy. It was found that the molecule under investigation has solvatochromic behaviour in the UV region, implying non-zero microscopic first hyperpolarizability. To reveal the microscopic nonlinear optical (NLO) properties, the static first hyperpolarizabilities (beta) and the electric dipole moments (mu) were evaluated by using the ab initio finite field (FF) method. According to the results of the FF calculations, the synthesized compound exhibits non-zero beta values, and it might have microscopic NLO behaviour.
已合成N,N'-（2-羟基丙烷-1,3-二基）-双（5-亚硝基水杨醛缩亚胺-N,O）-铜（II）。通过X射线衍射分析确定了晶体结构，并通过紫外-可见光谱法进行了线性光学表征。发现所研究的分子在紫外区域具有溶剂化显色行为，这意味着非零的微观第一超极化率。为了揭示微观非线性光学（NLO）性质，采用从头算有限场（FF）方法评估了静态第一超极化率（β）和电偶极矩（μ）。根据FF计算结果，合成的化合物表现出非零的β值，并且可能具有微观NLO行为。
