2-metil-1h-benzimidazol-5-karboksilik asit molekülünün yapısal ve titreşimsel spektrumlarının teorik ve deneysel olarak incelenmesi

Year 2017, Volume: 21 Issue: 3, 545 - 563, 01.06.2017

Emine Tanış

https://doi.org/10.16984/saufenbilder.270275

Cited By: 1

Abstract

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.

Keywords

2-Metil-1h-benzimidazol-5-karboksilik asit, DFT metodu, NBO analizi, 2-metil-1h-benzimidazol-5-karboksilik asit, Moleküler elektrostatik potansiyel (MEP)

Theoretical and experimental investigation structural and vibrational spectra of 2-methyl-1h-benzimidazole-5-carboxylic acid molecule

Abstract

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.  

Keywords

2-methyl-1h-benzimidazole-5-carboxylic acid, DFT method, NBO analysis, Molecular electrostatic potential (MEP)

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