دورية أكاديمية
Facile Synthesis, Spectroscopic and Nonlinear Optical Insights of Hydrazinyl-Based Functional Materials: Experimental and DFT Approach.
العنوان: | Facile Synthesis, Spectroscopic and Nonlinear Optical Insights of Hydrazinyl-Based Functional Materials: Experimental and DFT Approach. |
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المؤلفون: | Mehmood, Hasnain, Akhtar, Tashfeen, Haroon, Muhammad, Khalid, Muhammad, Woodward, Simon, Shafiq, Iqra, A. C. Braga, Ataualpa, Alhokbany, Norah |
المصدر: | Polycyclic Aromatic Compounds; 2024, Vol. 44 Issue 5, p3456-3475, 20p |
مصطلحات موضوعية: | NATURAL orbitals, DENSITY matrices, THIOSEMICARBAZONES, SODIUM acetate, CHROMOPHORES, DENSITY of states |
مستخلص: | A series of hydrazinyl thiazol-4-one based scaffolds (EBHT1-ETHT5) had been prepared through condensation process of substituted thiosemicarbazone with ethyl bromoacetate and sodium acetate. The structure confirmation of formed compounds was done through several spectroscopic methods. Beside synthesis, quantum chemical investigations were executed at MPW1PW91/6-311G(d,p) functional to explore nonlinearity of EBHT1-ETHT5. At first, the structures of prepared chromophores were optimized to get true minima geometries. These optimized geometries were further utilized to carry out the natural bond orbitals (NBO), transition density matrix (TDMx), UV-Vis analysis, density of states (DOS), and nonlinear optic (NLO) characteristics. A minimum E |
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قاعدة البيانات: | Complementary Index |
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