Vibrational modes and frequencies of 2-pyrrolidinones and their deutero-isotopomers

Docking and Spectral Investigations (Ft-Ir, Ft-Raman, Nmr, Uv-Vis) on 7-Hydroxyl-4-Chromone Using Quantum Computational (Dft) Analysis

“…From the geometry of the compound, it is clear that there are nine C-C, five C-H, four C-O and one O-H bonds. According to previous work [14], the bond length for CC single bond is expected to be around 1.46 Å and that of CC double bond around 1.34 Å. In the present molecule, the bond length for CC in the benzene ring is observed between 1.37-1.39 Å.…”

“…The 7-hydroxy-4-chromone has hydroxyl and pyrone substituent groups attached to a benzene ring. The conformational analysis of the molecule 7-hydroxy-4-chromone was performed using B3LYP/6-311++G(d,p) method [13], by potential energy surface scan technique, by varying the dihedral angle C2-C1-O17-H18 in steps of 10 0 for a complete rotation 0-360 0 [14]. The result of the scanning is shown graphically in Fig.…”

Molecular structure, vibrational, UV and NBO analysis of 4-chloro-7-nitrobenzofurazan by DFT calculations

“…In addition to that NO 2 wag: wagging and NO 2 twist: twisting modes of NO 2 group would be expected to be depolarized for out-of-plane vibrations. Aromatic nitro compounds have strong absorptions due to the asymmetric and symmetric stretching vibrations of the NO 2 group at 1570-1485 and 1370-1320 cm −1 , respectively [37][38][39][40][41][42]. In the present molecule, the strong band at 1567 cm −1 by DFT method has been assigned to asymmetric stretching mode of NO 2 and the band at 1331 cm −1 has been assigned to symmetric stretching mode of NO 2 by DFT/B3LYP method.…”

Ftir and Ft-Raman Studies Analysis of 2-Bromo-1-Fluoro-4-Nitrobenzene

“…The deformation vibrations of NO 2 group (rocking, wagging and to several normal modes) are in the low frequency region. [25] These bands were also found within the characteristic region and summarized in Table.2. The twisting modes of NO 2 in 2B1F4NB are identified in their characteristic regions and are presented in Table.2.The twisting modes of 2B1F4NB observed at 741,547cm -1 in FTIR and 326, 181 and 80cm -1 in FT Raman respectively.…”