X-Ray and Theoretical Studies of 4-((4-(tert-butyl)benzylidene)amino)-1,5-dimethyl-2- phenyl-1,2-dihydro-3H-pyrazol-3-one

Year 2018, , 108 - 120, 30.11.2018

Şehriman Atalay

https://doi.org/10.29233/sdufeffd.466722

Cited By: 2

Abstract

The molecular structure of [4-((4-(tert-butyl)benzylidene)amino)-1,5-dimethyl-2-phenyl1,2-dihydro-3H-pyrazol-3-one
crystal and some physical and chemical properties were investigated
using single crystal X-ray diffraction, FT-IR, UV and quantum mechanical methods. The compound
studied in this study is the Schiff base compound and crystalizes in monoclinic space group I2/a. The
molecule is not planar. The crystal structure is stabilized by intermolecular C-H…..π interactions.
Theoretically, it was investigated using Density Functional Theory (DFT) and Hartree-Fock Roothann
Method compared with the experimental results and it was seen that both results were in agreement
with each other. In the DFT and HF calculations, the B3LYP / 6-31G +d base set and Berny's method
were used

Keywords

Schiff base compounds, DFT and HF calculations, X-ray Diffractions, FT-IR, and UV-vis spectrums

4 - ((4- (tert-bütil) benziliden) amino)-1,5-dimetil-2-fenil-1,2-dihidro-3H-pirazol-3-on’un X-ışını ve Teorik Çalışmaları

Abstract

[4-((4-(tert-bütil) benziliden) amino)-1,5-dimetil-2-fenil-1,2-dihidro-3H-pirazol-3-on kristalinin
moleküler yapısı ve bazı fiziksel ve kimyasal özellikleri tek kristal X-ışını kırınımı, FT-IR, UV ve
kuantum mekaniksel yöntemleri kullanılarak araştırıldı. Bu çalışmada incelenen bileşik Schiff bazı
bileşiktir ve bileşik monoklinik kristal sisteminde kristalleşmiştir, uzay grubu ise I2/ a'dır. Molekül
düzlemsel değildir. Kristal yapı moleküller arası C-H…π etkileşimleri ile stabilize edilmiştir. Teorik
olarak, Yoğunluk Fonksiyonel Kuramı (YFK) ve Hartree-Fock Roothann (HF) yöntemi kullanılarak
araştırılmış ve deneysel sonuçları ile karşılaştırılması yapılmıştır. Yapılan hesaplamalar sonucunda bu
iki teorik hesaplama sonucunun deneysel sonuçlar ile örtüştüğü gözlendi. YFK ve HF yöntemi
hesaplamalarında B3LYP / 6-31G +d baz seti ve Berny yöntemi kullanıldı

Keywords

Schiff bazı bileşikleri, YFK ve HF hesaplamaları, X-ışını Difraksiyonları, FT-IR ve UV-vis spektrumları

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