Göksel Daylan ESMER, Metin TOPRAK, Ömer TAMER

2-Formilpiridin N(4)-Metil Tiyosemikarbazon Ve 2-Asetilpiridin N(4)-Etil Tiyosemikarbazon Moleküllerinin Teorik Olarak İncelenmesi

Bu çalışmada (HFo4M) 2-Formilpiridin N(4)-metil tiyosemikarbazon (C8H10N4S) ve (HAc4E) 2-Asetilpiridin N(4)-etil tiyosemikarbazon (C10H14N4S) moleküllerinin yapısal, spektroskopik, elektronik ve doğrusal olmayan optik özellikleri kuantum kimyasal hesaplamaları metodları kullanılarak incelendi. Optimize edilmiş geometri için hesaplanan teorik sonuçlar deneysel değerler ile karşılaştırıldı ve oldukça uyum içinde oldukları görüldü. HFo4M ve HAc4E molekülleri için statik yüksek mertebe kutuplanabilirlik parametreleri sırayla 23.6815×10-30 ve 20.838×10-30 esu olarak elde edilmiş ve doğrusal olmayan optik malzemeler için umut verici bir aday olduğu görülmüştür. HFo4M ve HAc4E molekülleri için B3LYP yöntemi ile 2.1630 ve 2.2556 eV olarak hesaplanan HOMO ve LUMO arasındaki enerji aralıklarının nispeten düşük olması doğrusal olmayan optik özelliklerin belirgin olmasına katkı sağladığı görülmüştür.

Anahtar Kelimeler:

2-Formilpiridin N(4)-metil tiyosemikarbazon, 2-Asetilpiridin N(4)-etil tiyosemikarbazon, DFT, Doğrusal Olmayan Optik, IR ve NMR

Theoretical Investigation Of 2-Formylpyridine N(4)-Methyl Thiosemicarbazone And 2-Acetylpyridine N(4)-Ethyl Thiosemicarbazone Molecules

In this study, the structural, spectroscopic, electronic and nonlinear optical properties of (HFo4M) 2-Formylpyridine N(4)-methyl thiosemicarbazone (C8H10N4S) and (HAc4E) 2-Acetylpyridine N(4)-ethyl thiosemicarbazone (C10H14N4S) molecules were investigated using quantum chemical calculation methods. The theoretical results calculated for the optimized geometry were compared with the experimental values and they were found to be in good agreement. Static high-order polarizability parameters for HFo4M and HAc4E molecules were obtained as 23.6815×10-30 and 20.838×10-30 esu, respectively, and it was found to be a promising candidate for nonlinear optical materials. The relatively low energy gaps between HOMO and LUMO, calculated as 2.1630 and 2.2556 eV by the B3LYP method for HFo4M and HAc4E molecules has been contributed a little to the clarity of the nonlinear optical properties.

Keywords:

2-Formylpyridine N(4)-methyl thiosemicarbazone, 2-Acetylpyridine N(4)-ethyl thiosemicarbazone, DFT, Nonlinear Optic, IR and NMR,

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