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

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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