Vibrational spectra and DFT study of anticancer active molecule 2-(4-Bromophenyl)-1H-benzimidazole by normal coordinate analysis

5-bromo-1h benzimidazolun ft-raman, ft-ır, nmr ve dft hesaplamaları

“…These vibrations for 5Br1HB molecule were calculated in the range of 1113-1234 cm -1 with significant TED (>20%) and at 916, 862 cm -1 with significant TED (>30%) were observed at 1126 cm -1 in FT-Raman. İn similar molecules also calculated and observed in the ranges same band [17,[19][20][22][23].…”

“…This bond length were calculated as 1.01 Å in 2-bromo 1-h benzimidazole [17], 5-benzimidazole carboxylic acid [19] and 2-(4-Bromophenyl)-1H-benzimidazole [20] molecules also. The N-H bond length in x-ray data of 1H4TPHB molecule were observed as 0.86 Å [18].…”

“…This band were calculated as 3546 cm -1 in 2Br1HB [17], as 3513 cm -1 in 2-arylaminomethyl-1H-benzimidazole [22], 3509 cm -1 in 2-chloromethyl-1H-benzimidazole hydrochloride [23], as 3502 cm -1 in 2-(4-Bromophenyl)-1H-benzimidazole [20], 3206 cm -1 in 5-benzimidazole carboxylic acid [19]. N-H stretching vibration for 5Br1HB molecule were computed at 3543 cm -1 .…”

Tautomeric stability, vibrational, electronic, NBO, and NMR analyses of N-[acetylamino-(3-nitrophenyl)methyl]-acetamide (ANPMA) by ab initio HF and DFT calculations

“…The frontier orbital, HOMO and LUMO helps to characterize the chemical reactivity and kinetic stability of the molecule [38]. A molecule with a low frontier orbital gap is more polarizable and will exhibit a significant degree of intramolecular charge transfer (ICT) from the electron-donor groups to the electron-accepter groups through p conjugated path [39]. As shown in Fig.…”

Structure and Vibrational Studies of ±1-(1H-Benzoimidazol-2-YL) Ethanol, Using DFT Method

“…activities [1,4,5]. There are many reports in the literature, dealing with benzimidazole derivatives [1,2,[6][7][8]. However till now, a detailed analysis of vibrational frequencies, IR and Raman spectra of title compound has not been reported.…”