Vibrational assignments for 7-methyl-4-bromomethylcoumarin, as aided by RHF and B3LYP/6-31G* calculations

Vibrational spectroscopic analysis of 2-chlorotoluene and 2-bromotoluene: A combined experimental and theoretical study

“…The vibrations belonging to C-X (X = F, Cl, Br) bonds which are formed between the ring and the halogen atoms, are interesting since mixing of vibrations are possible due to the lowering of molecular symmetry and the presence of heavy atoms [32][33][34][35][36]. In FT-IR spectrum of 2ClT, a strong band at 680 cm −1 is assigned to C-Cl stretching vibration.…”

Installation of a reactive site for covalent wiring onto an intrinsically conductive poly(ionic liquid)

“…2A, red curve) displays two modes (754 cm À1 and 968 cm À1 ) assigned to coupled CH 2 Br and CH deformations that are not observed in the parent polymer (poly[3-VImC 10 O-4-MThienyl + ][Br À ]) ( Fig. 2A, black curve), providing additional confirmation that the bromine was successful installed at the 3-methyl position [33].…”

Spectroscopic Investigation (FT-IR, FT-RAMAN, UV and NMR), NBO, NLO Analysis and Fukui Function of 2, 5-Dichloroaniline by DFT Calculations

“…According to earlier works [32][33][34][35], strong characteristic absorptions due to the C-Cl stretching motion are found at 1066, 959 and 521 cm -1 in FT-IR (mode no.20, 18 and 11) and in FT-Raman at 580 cm -1 (mode no.12).They are produced as a mixed mode because of the substitution of heavy atoms. But the C-Br stretching vibration gives generally strong band in the region 650-485 cm -1 [36][37][38].…”

“…But the C-Br stretching vibration gives generally strong band in the region 650-485 cm -1 [36][37][38]. The bands appearing at 280 and 224 cm -1 (mode no.4&3) are due to C-Cl in-plane vibration.and the out-plane of C-Cl is observed at 297,197 and 100 cm -1 (mode no.5,2&1).…”