N, N'-Dibenziliden-3,3'-dimetoksibenzidinin Sentezi, Karakterizasyonu ve Kuantum Kimyasal Hesaplama Çalışmaları

Bu çalışmada, termal olarak kararlı N, N'-Dibenziliden-3,3'-dimetoksibenzidin bileşiği, o-dianisidin ve benzaldehit arasındaki kondenzasyon reaksiyonu ile sentezlenmiştir. Sentezlenen bileşiğin karakterizasyonunda element analizi, FT-IR, H-NMR, TGA, XRD ve SEM,kullanılmıştır. Senteze ek olarak, sentezlenen molekülün kuantum kimyasal hesaplamaları, DFT metodu ile temel durumda B3LYP/6-31G ** temel seti ile yapılmıştır. Deneysel ve hesaplanan sonuçlar birbirleriyle karşılaştırılmıştır. Hesaplanan kimyasal kaymalar ve titreşim dalgalanmaları deneysel değerlerle uyuşmaktadır. Ek olarak, Mulliken yüklerini ve termodinamik özelliklere çözücü etkileri araştırılmıştır. Moleküler elektrostatik potansiyel haritası, sınır moleküler orbitaller, QSAR parametreleri ve geometrik özellikler teorik olarak elde edilmiştir.

Synthesis, Characterization and Quantum Chemical Computational Studies on the N,N'-Dibenzylidene-3,3'-dimethoxybenzidine

In the present study, the thermally stable N,N'-Dibenzylidene-3,3'-dimethoxybenzidine was synthesized by the condensation reaction between o-dianisidine and benzaldehyde. Elemental analysis, FT-IR, H-NMR, TGA, XRD and SEM was used to characterization of synthesized compound. In addition to the synthesis, the quantum chemical calculations of the synthesized molecule were performed using DFT method, B3LYP, in 6-31G** basis set in the ground state. Experimental and calculated results were compared with each other. The calculated chemical shifts and vibrational wavenumbers were in compromise with the experimental values. In addition, the solvent effects were investigated for the Mulliken charges and thermodynamic properties. The molecular electrostatic potential map, frontier molecular orbitals, QSAR parameters, and geometrical properties were obtained theoretically.

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