2-metil-1h-benzimidazol-5-karboksilik asit molekülünün yapısal ve titreşimsel spektrumlarının teorik ve deneysel olarak incelenmesi
Bu çalışmada, 2-metil-1h-benzimidazol 5 karboksilik asit (2M1HB5C) molekülü deneysel teknikler (FT-IR, Dispersive Raman, 1H ve 13C NMR spektrumu) ve teorik (DFT metodu) hesaplamalar kullanılarak incelendi. Titreşimsel spektrumlar (FT-IR ve dispersive-Raman) gibi deneysel sonuçlar, DFT (B3LYP) metodu ve cc-pVDZ baz seti kullanılarak hesaplanmış teorik sonuçlar ile desteklendi. Uyarılma enerjileri, osilatör şiddeti, dalga boyları, HOMO ve LUMO enerjileri gibi elektronik özellikler araştırıldı. Ayrıca moleküler elektrostatik potansiyeli, termodinamik özellikleri hesaplandı ve natural bağ orbital analizi yapıldı. Sonuç olarak 2M1HB5C molekülünün teorik sonuçları, deneysel spektrumlar ile kıyaslandı ve aralarında iyi bir uyum olduğu görüldü.
Theoretical and experimental investigation structural and vibrational spectra of 2-methyl-1h-benzimidazole-5-carboxylic acid molecule
In this study, 2-methyl -1h-benzimidazole 5 carboxylic acid (2M1HB5C) molecule was investigated by using experimental (FT-IR, Dispersive Raman, 1H and 13C NMR spectra ) techniques and theoretical (DFT approach ) calculations. Experimental results such as vibrational (FT-IR and Dispersive-Raman) spectra were supported by the theoritical results obtained from DFT (B3LYP) method and cc-pVDZ basis set calculations. Electronic characteristics, such as excitation energies, oscillator strengths, wavelengths, HOMO and LUMO energies were investigated for 2M1HB5C molecule. Furthermore, molecular electrostatic potential, natural bond orbital analysis and thermodynamic features were calculated. As a conclusion, the calculated results were compared with the experimental spectra of the 2M1HB5C molecule, which were in a good agreement with observed ones.
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