FT-IR, FT-Raman, dispersive Raman, NMR spectroscopic studies and NBO analysis of 2-Bromo-1H-Benzimidazol by density functional method

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

“…This value by XRD were observed as 0.930 Å and C-H bond length in 2Br1HB were calculated at 1.08 Å [18,17].…”

“…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 .…”

“…1. Geometrical parameters are compared a similar molecule with 2-bromo 1-h benzimidazole molecule [17] and X-ray data of 2-[4-(1H-1,2,4-Triazol-1-yl)phenyl]-1H-benzimidazole (1H4TPHB) molecule [18] and given in Table 1. In the title compound, the bond length C2-C7 and C4-C5 (1.41 Å) are greater than the other C-C bonds (1.39, 1.40) in the ring.…”

“…In the title compound, the bond length C2-C7 and C4-C5 (1.41 Å) are greater than the other C-C bonds (1.39, 1.40) in the ring. C-C bond length in 2-bromo 1-h benzimidazole molecule were computed in between of 1.414-1.391 [17] and were recorded in the range of 1.400-1.368 in X-ray data of 1H4TPHB molecule [18]. Which some internal bond angles of 5Br1HB as C2-C3-C4 and C5-C6-C7 (117 o ) are smaller than bond angle of a hexagon, bond angles as C3-C4-C5 and C2-C7-C6 (122 o ) are greater than the normal bond angle.…”