Spectroscopic investigation (FT-IR and FT-Raman), vibrational assignments, HOMO–LUMO, NBO, MEP analysis and molecular docking study of 2-(4-hydroxyphenyl)-4,5-dimethyl-1H-imidazole 3-oxide

Understanding reactivity of two newly synthetized imidazole derivatives by spectroscopic characterization and computational study

“…calculated polarizability of MPDIA and BPDIA are 2.751×10 -23 and 2.789×10-23 esu. The first order hyperpolarizabilities are 2.619×10 -30 and 0.793×10 -30 esu for MPDIA and BPDIA which are comparable with the reported values of similar derivates[66,73] and these values are 20.15 and 6.10 times that of the standard NLO material urea[89]. The theoretically predicted second order hyperpolarizabilites are -12.580×10 -37 esu for MPDIA and -14.798×10 -37 esu for BPDIA.…”

“…Thus we have to design these compounds are new antihypertensive drugs. All docking analysis was done on AutoDock-Vina software and as reported in literature [66,71,94,95]. Amino acid Ser 150 forms H-bond interaction with carbonyl group and Pro 372 shows alkyl interaction with imidazole.…”

Synthesis, XRD single crystal structure analysis, vibrational spectral analysis, molecular dynamics and molecular docking studies of 2-(3-methoxy-4-hydroxyphenyl) benzothiazole

“…For the title compound, the PED analysis gives the C=N stretching mode at 1467 cm -1 and C-N stretching mode at 1219 cm -1 theoretically as expected [48] and Benzon et al [54] reported value this mode at 1515 cm -1 in the IR spectrum, 1520 cm -1 in the Raman spectrum, 1517 cm -1 theoretically. The C-S stretching modes of the title compound are assigned at 759, 660 cm -1 theoretically and experimentally bands are observed at 756, 665 cm -1 in the IR spectrum and at 756, 658 cm -1 in the Raman spectrum as expected [48].…”

“…The C-O stretching mode of the hydroxyl group of the title compound is assigned at 1229 cm -1 theoretically which is expected in the range 1180-1260 cm -1 [48,50,52,53]. Benzon et al [54] reported the OH deformation mode at 1406 cm -1 and C-O stretching mode at 1212 (IR), 1228 (Raman) and at 1229 cm -1 theoretically for hydroxyl group.…”

Insight into the reactive properties of newly synthesized 1,2,4-triazole derivative by combined experimental (FT-IR and FR-Raman) and theoretical (DFT and MD) study

“…It has moderate IR intensity and Raman activity, has a PED of 39% and is not pure, but contains significant contributions from other modes also. Benzon et al[60] reported OH in-plane deformation at 1406 cm -1 and C-O stretching at 1229 cm -1 .The CH stretching modes of the phenyl ring are observed at 3068, 3031 cm -1 in the IR spectrum, 3063, 3035 cm -1 in the Raman spectrum and the DFT calculations give these modes as pure modes at 3080, 3065, 3055 and 3030 cm -1 with PEDs above 99% for the title compound[53]. The υPhI modes are expected in the region 1280-1630 cm -1 for para substituted phenyl rings[53] and the modes observed at 1590, 1498, 1417 cm -1 in the IR spectrum, at 1581, 1540, 1494, 1318 cm -1 in the Raman spectrum and at 1585, 1555, 1491, 1416, 1321 cm -1 theoretically are assigned as υPhI modes.…”