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THEORETICAL STUDY ON THE CHARACTERIZATION OF 6-METHYL 1,2,3,4-TETRAHYDROQUINOLINE USING QUANTUM MECHANICAL CALCULATION METHODS

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Abstract (2. Language): 
The optimized molecular structures including bond lengths and angels of 6-Methyl 1,2,3,4-Tetrahydroquinoline molecule were investigated using density Functional Theory (B3LYP), ab initio Hartree–Fock (HF) and Semi– Empirical models containing Austin Model 1 (AM1), Parametric–Method Number 3 (PM3), Parametric–Method Number 6 (PM6) and Re–parameterization of AM1 (RM1) models in order to characterize the molecule. All the calculated bond lengths and bond angles were observed to be in good agreement with each other. In addition atomic charges, thermodynamic properties, nuclear magnetic resonance (NMR) spectra and ultraviolet visible (UV–Vis) spectra were determined and interpreted for the identification of the molecule. Moreover, we not only simulated frontier molecular orbitals (FMO) and the molecular electrostatic potential (MEP) but evaluated the transition state and energy band gap.
Abstract (Original Language): 
6-Methyl 1,2,3,4-Tetrahydroquinoline molekülünün karakterizesi için, bağ uzunluklarını ve açılarını içeren temel haldeki optimize moleküler yapısı, 6–311G (d,p) temel setli yoğunluk fonksiyon metodu (B3LYP), ab initio Hartree– Fock (HF) ve yarı ampirik AM1, PM3, PM6 ve RM1 yöntemleri ile incelenmiştir. Hesaplanan bağ uzunlukları ve bağ açıları birbirleriyle ile iyi bir uyum içinde olduğu gözlendi. Molekülün kimliği için ayrıca; atomik yükler, termodinamik nicelikler, nükleer magnetik rezonans ve mor ötesi spektrumları belirlendi ve yorumlandı. Buna ek olarak da hem sınır orbital (FMO) ve elektrostatik potansiyel enerji değerleri (MEP) simüle edildi, hem de enerji geçiş durumları ve bant enerjileri değerlendirildi.
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