Infrared spectrum, NBO, HOMO–LUMO, MEP and molecular docking studies (2E)-3-(3-nitrophenyl)-1-[4-piperidin-1-yl]prop-2-en-1-one

Vibrational spectroscopic analysis, molecular dynamics simulations and molecular docking study of 5-nitro-2-phenoxymethyl benzimidazole

“…The calculated geometrical parameters are given in Table S1 (supporting information). For the title compound the N-O bond lengths are 1.2698 and 1.2709Å which are in agreement with reported values [50,51]. The C-O bond lengths of the title compound are 1.4546 and 1.4039Å which are in agreement with the reported values 1.4569 and 1.3956Å [52].…”

“…In the present case, the CNO bond angles are 118.5° while the reported values are 117.7, 117.5° [51] and 117.3 and 117.7° [50]. The C-C bond lengths in the phenyl ring lie in the range 1.3889-1.4229Å for mono substituted phenyl ring and 1.3932-1.4013Å for trisubstituted phenyl ring and for benzene the C-C bond length is 1.3993Å [53].…”

Towards the new heterocycle based molecule: Synthesis, characterization and reactivity study

“…The C-Cl stretching mode is assigned at 670 cm -1 in the Raman spectrum and at 666 cm -1 theoretically with IR intensity 18.51, Raman activity 0.15 and a PED of 42% for the title compound which is expected in the region710-505 cm -1 [71] and in agreement with reported values [72]. For the title compound, the C=O stretching and deformation modes are assigned at 1708 cm -1 (IR), 1698 cm -1 (Raman), 1701 cm -1 (DFT) and 774, 706 cm -1 (IR), 744, 706 cm -1 (Raman), 742, 706 cm -1 (DFT) which are in agreement with reported values, 1699, 760, 664 cm -1 (DFT) [73]. The C=O stretching mode has an IR intensity of 350. and 1444, 1162, 980 cm -1 (IR), 1450, 980 cm -1 (Raman), 1441, 1336, 1164, 978 cm -1 (DFT) (deformation modes) as expected in literature [71].…”

Theoretical Investigation of para Amino-Dichloro Chalcone Isomers. Part II: A DFT Structure–Stability Study of the FMO and NLO Properties

“…They have shown that the HOMO–LUMO energy gap can efficiently characterize the chemical reactivity, the kinetic stability, and the charge transfer interactions in the molecules. Panicker et al 19 have investigated the FMO properties of (2 E )-3-(3-nitrophenyl)-1-[4-piperidin-1-yl]prop-2-en-1-one by calculating the Fourier transform infrared (FTIR) spectrum using the HF/6-31G(d) (6D, 7F), B3LYP/6-31G(d) (6D, 7F) and B3LYP/6-311++G(d,p) (5D, 7F) basis sets. They have applied HOMO and LUMO energy values to find the global reactivity descriptors.…”