Fırat Karaboğa, Gürcan Yıldırım, Cabir Terzioğlu, Murat Koca, Musa Doğruer

KUANTUM MEKANIKSEL METODLARLA 1,3-DIBENZOYLIMIDAZOLIDINE-2-THIONE BILEŞIĞININ KARAKTERIZASYONUNDAKI TEORIKSEL ÇALIŞMA

Bu çalışmada, temel haldeki 1,3-Dibenzoylimidazolidine-2-thione molekülünün optimize moleküler yapısı, titreşim frekansları, uygun mod tanımları, termodinamik özellikleri, atomik yükleri, 1H and 13C NMR kayma değerleri, ve ultraviyole spektrumu 6–31G (d,p) temel setli yoğunluk fonksiyonel teori (B3LYP) ve ab initio Hartree-Fock (HF) metotları kullanılarak incelenildi. Elde edilen bağ açıları ve bağ uzunluklarının deneysel verilerle uyumlu olduğu görüldü. Hesaplanmış olan tüm titreşim frekansları deneysel verilerle karşılaştırıldı. Uyum katsayısı 0.9991 olarak belirlendi. Ayrıca, sadece sınır moleküler orbitallerini ve moleküler elektrostatik potansiyelini göstermekle kalmadık, geçiş durumlarını ve enerji bant aralığını da açık bir şekilde değerlendirdik. İnfrared yoğunlukları ve raman aktivite tayinleri de rapor edilmiştir.

Anahtar Kelimeler:

Dibenzoylimidazolidine-2-thione, HF, B3LYP, HOMO, LUMO

THEORETICAL STUDY ON THE CHARACTERIZATION OF 1,3-DIBENZOYLIMIDAZOLIDINE-2-THIONE BY QUANTUM MECHANICAL METHODS

In this study, the optimized molecular structures, vibrational frequencies, corresponding vibrational assignments, thermodynamic properties, atomic charges, 1H and 13C NMR chemical shifts, and ultra violet (UV–vis) spectra of 1,3-Dibenzoylimidazolidine-2-thione molecule have been investigated using ab initio Hartree–Fock (HF) and Density Functional Theory (B3LYP) methods at 6–31G (d,p) basis set. The bond lengths and bond angles obtained have been seen to be good agreement with the experimental data. All the calculated vibrational frequencies have been compared with each other. The correlation coefficient has been determined as 0.9991. Moreover, we have not only simulated frontier molecular orbitals (FMO) and molecular electrostatic potential (MEP) but also evaluated the transition state and energy band gap clearly. Infrared intensities and Raman activities have also been reported.

Keywords:

Dibenzoylimidazolidine-2-thione, HF, B3LYP, HOMO, LUMO,

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