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Theoretical insights into the static chemical reactivity and NLO properties of some conjugated carbonyl compounds: case of 5-aminopenta-2,4-dienal derivatives
Monatshefte für Chemie - Chemical Monthly ( IF 1.7 ) Pub Date : 2020-07-09 , DOI: 10.1007/s00706-020-02653-y
Asma Merouane , Asmaa Mostefai , Djebar Hadji , Ali Rahmouni , Mohamed Bouchekara , Amina Ramdani , Safia Taleb

Abstract

In this paper, we are interested in the relative stabilities of the possible isomeric structures of the 5-aminopenta-2,4-dienals which arise from the various possible configurations of the conjugated carbon–carbon double bonds. All possible isomeric structures have been taken into account. Because of these derivatives are push–pull conjugated dienes, they can behave either as nucleophilic or electrophilic species and could be used for nonlinear optical (NLO) applications. We focus our attention to the static chemical reactivity of these derivatives to predict which atomic site is the most susceptible to undergo either a nucleophilic or an electrophilic attack. The calculated reactivity indices derived from density functional theory were used and various descriptors such as electrophilicity (ωk), nucleophilicity (Nk), and local reactivity difference index (Rk) are then calculated. The predictions were compared to the experimental and theoretical results. The natural bond orbital analysis was also studied. Linear and NLO properties have been investigated by the CAM-B3LYP functional. Indeed, we have been interested on the dipole moment µ, mean polarizability \({\upalpha }\), anisotropy polarizability \(\left| \alpha \right|\), the hyper-Rayleigh scattering (HRS) first hyperpolarizability \(\beta_{HRS} \left( { - 2\omega ;\omega ,\omega } \right)\), and the depolarization ratio (DR). An inverse relationship has been obtained between the \(\beta_{{{\text{HRS}}}}\) and the HOMO–LUMO gaps.

Graphic abstract



中文翻译:

一些共轭羰基化合物的静态化学反应性和NLO性质的理论见解:5-氨基戊2,4-二烯衍生物的情况

摘要

在本文中,我们对由共轭碳-碳双键的各种可能构型引起的5-氨基戊-2,4-二烯醛可能异构体结构的相对稳定性感兴趣。已经考虑了所有可能的异构结构。由于这些衍生物是推挽共轭二烯,因此它们既可以表现为亲核物种,也可以表现为亲电子物种,并可以用于非线性光学(NLO)应用。我们将注意力集中在这些衍生物的静态化学反应性上,以预测哪个原子位点最容易受到亲核或亲电子攻击。从密度泛函理论导出所计算出的反应性指数,使用和各种描述符等亲电性(ω ķ然后,计算亲核性(N k)和局部反应性差异指数(R k)。将预测结果与实验和理论结果进行了比较。还研究了自然键轨道分析。线性和NLO属性已通过CAM-B3LYP功能进行了研究。确实,我们对偶极矩µ,平均极化率\({\ upalpha} \),各向异性极化率\(\ left | \ alpha \ right | \),超瑞利散射(HRS)第一超极化率\( \ beta_ {HRS} \ left({-2 \ omega; \ omega,\ omega} \ right)\)和去极化率(DR)。已经获得了一个反向关系\(\ beta _ {{{\ text {HRS}}}} \)和HOMO–LUMO差距。

图形摘要

更新日期:2020-07-09
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