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

Year 2012, Issue: 028, 11 - 26, 15.08.2012

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

Abstract

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. 

Keywords

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

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

Abstract

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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