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

Year 2020, Volume: 13 Issue: 2, 417 - 428, 31.08.2020

Lalehan Akyuz

https://doi.org/10.18185/erzifbed.559743

Abstract

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
caharacterization 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’s charges and
thermodynamic properties. The molecular electrostatic potential map, frontier
molecular orbitals, QSAR parameters, and
geometrical properties were obtained theoretically. 

Keywords

Synthesis, Characterization, NN'-Dibenzylidene-33'-dimethoxybenzidine, DFT Study

Supporting Institution

Aksaray University

Project Number

2018-025

Thanks

This work was supported by Aksaray University Research Fund for financial support through Project numbers BAP 2018-025.

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

Abstract

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 ** basis 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.

Keywords

Sentez, Karakterizasyon, NN'-Dibenziliden-33'-dimetoksibenzidin, DFT Çalışması

Project Number

2018-025

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