Crystal and molecular structure of N-(4-nitrophenyl)-β-alanine—Its vibrational spectra and theoretical calculations

1-(2-Nitrophenyl)piperazine: Nmr, Raman, Ftir and DFT Studies

“…There are possible two stretching modes for NO 2 group as antisymmetric and symmetric vibrations. In the literature -NO 2 stretching bands for compounds similar in structure to the title molecule were observed at following wavenumbers: 1530, 1523, 1502 (for symmetric vibrations) and 1365, 1350, 1347 cm -1 (for antisymmetric vibrations) [22,24,26,27]. In present work, these bands appeared at 1519 (IR&R) and 1348 (IR), 1342 (R) cm -1 , respectively.…”

“…The very weak bands at 3080, 2996 cm -1 (IR) and 3076 cm -1 (R) were assigned to CH stretching vibrations arising from phenyl ring. In previous works, some of CH stretching vibrations of phenyl for different compounds were reported as quite weak bands at 3086, 3071, and 2984 cm -1 [22][23][24]. The bands seen at 2949, 2915, 2834 cm -1 (IR) and 2954, 2833 cm -1 (R) can be attributed to CH stretching vibrations due to the piperazine ring since in the literature free piperazine and its various derivatives have the following CH stretching adsorption bands: 2950, 2945, 2925, 2831 and 2825 cm -1 [23][24][25].…”

“…In previous works, some of CH stretching vibrations of phenyl for different compounds were reported as quite weak bands at 3086, 3071, and 2984 cm -1 [22][23][24]. The bands seen at 2949, 2915, 2834 cm -1 (IR) and 2954, 2833 cm -1 (R) can be attributed to CH stretching vibrations due to the piperazine ring since in the literature free piperazine and its various derivatives have the following CH stretching adsorption bands: 2950, 2945, 2925, 2831 and 2825 cm -1 [23][24][25]. During the investigation of previously published works, it was seen that C-C stretching bands were reported as 1597, 1570, 1481 for biphenyl, 1600, 1579, 1498 for 1-phenylpiperazine, 1598, 1481, 1454 for 1-(4-nitrophenyl)piperazine, 1588, 1479, 1455 for nitrobenzene and 1600, 1463 cm -1 for N-(4nitrophenyl)-β-alanine.…”

Investigation of Hybrid Organic-Inorganic Dihydrogen Phosphate by Hirshfeld Surface Analysis and Quantum Chemical Analysis

“…Hirshfeld surfaces and their associated twodimensional fingerprint plots 15 were used to quantify the various intermolecular interactions in the title compound. The Hirshfeld surface map of a molecule is mapped using the descriptor d norm which encompasses two factors: one is d e , representing the distance of any surface point nearest to the internal atoms, and the other one is d i , representing the distance of the surface point nearest to the exterior atoms and also with the van der Waals radii of the atoms.…”