Exploration of Photophysical and Nonlinear Properties of Salicylaldehyde-Based Functionalized Materials: A Facile Synthetic and DFT Approach.
Exploration of Photophysical and Nonlinear Properties of Salicylaldehyde-Based Functionalized Materials: A Facile Synthetic and DFT Approach.
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DOI：
10.1021/acsomega.1c04984
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发表时间：
2021-12-14
期刊：
影响因子：
4.1
通讯作者：
Braga AAC
中科院分区：
文献类型：
--
作者：
Imran M;Khalid M;Jawaria R;Ali A;Asghar MA;Shafiq Z;Assiri MA;Lodhi HM;Braga AAC
研究了新型水杨醛硫代氨基脲类化合物（1-6）的合成及其紫外可见光谱、傅里叶变换红外光谱和核磁共振光谱表征。在6-311G （d,p）基集上，利用密度泛函理论在M06水平上得到的结果与实验结果进行了对比验证。此外，还计算了各种参数[自然键轨道（NBO）]、线性和非线性光学（NLO）性质以及整体反应性参数（GRPs）。NBO方法证实了化合物由于电荷离域和超共轭相互作用网络的稳定性。前沿分子轨道分析解释了电荷转移和化学反应能力，而GRPs则分析了所研究分子的动力学稳定性。此外，HOMO/LUMO能差（4.133 ~ 4.186 eV）和β值（192.778 ~ 501.709 a.u）从理论上证明了nlo活性的可能性。这些发现表明，所研究的化合物具有潜在的NLO应用，因为它们与尿素分子相比显示出更大的NLO值，这种独特的性质证明了它们的技术重要性。
The current research presents the synthesis of novel salicylaldehyde thiosemicarbazones (1–6) and their spectroscopic characterization employing UV–visible, Fourier transform infrared spectroscopy, and NMR techniques. Experimental results are compared and validated with the results obtained theoretically by employing density functional theory at the M06 level with the 6-311G (d,p) basis set. Further, various parameters [natural bond orbital (NBO)], linear and nonlinear optical (NLO) properties, and global reactivity parameters (GRPs) are computationally calculated. The NBO approach has confirmed the stability of compounds on account of charge delocalization and hyper conjugative interaction network. Frontier molecular orbital analysis has explained the charge transfer and chemical reactivity capability, while GRPs have led to the analysis of kinetic stability of the studied molecules. Further, the probability of being NLO-active has been theoretically proved by the HOMO/LUMO energy difference (4.133–4.186 eV) and β values (192.778–501.709 a.u). These findings suggest that the studied compounds possess potential NLO applications as they have shown larger NLO values in comparison with that of the urea molecule, and such distinct properties prove their technological importance.
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影响因子：
3.8
作者：
Amiri, Somayeh Soleimani;Makarem, Somayeh;Ashenagar, Samaneh
通讯作者：
Ashenagar, Samaneh
影响因子：
3.8
作者：
Adeel, Muhammad;Braga, Ataualpa A. C.;Halim, Mohammad A.
通讯作者：
Halim, Mohammad A.
影响因子：
3.8
作者：
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通讯作者：
Iqbal, Muhammad
DOI：
10.1016/j.saa.2006.12.029
发表时间：
2007-11-01
影响因子：
4.4
作者：
Karakas, Ash;Elmali, Ayhan;Unver, Huseyin
通讯作者：
Unver, Huseyin
影响因子：
3.5
作者：
LIBERTA, AE;WEST, DX
通讯作者：
WEST, DX