Crystal structure, spectroscopic characterization, thermal properties and theoretical investigations on [Ag(methyl 4-pyridyl ketone)2NO3]

An experimental and computational studies, evaluating the in vitro antidiabetic and antioxidant activity, in silico prediction ADMET properties of 5‐chloro‐1H‐benzimidazole and its newly synthesized silver(I) complex

“…Experimental frequency values were recorded for both the free ligand and the title complex and listed in Table 1. To ensure compatibility between experimental and theoretical frequency values, values below and above 1800 cm −1 were scaled with scale factors of 0.983 56 and 0.961, 57 respectively. Also, the experimental IR spectra for the 5ClBz molecule and the synthesized [Ag(5ClBZ) 2 (NO 3 )] complex are presented in Figure S2.…”

“… a Scaled wavenumbers calculated at B3LYP/6‐311++G(d,p) using scaling factors 0.983for the wavenumber less than 1800 cm −1 , 56 and 0.961 above 1800 cm −1 57 …”

“…The calculated values corresponding to the experimental values are 1464, 1296, and 1047 cm −1 . In a study in the literature, the [Ag (methyl 4‐pyridyl ketone) 2 NO 3 ] complex was synthesized, and N‐O stretching vibrations were reported for this structure at 1499, 1063, and 689 cm −1 57 . The N‐O stretching vibrations of the nitrate group of the [C 10 H 9 N 3 ] 4 AgNO 3 complex synthesized in another study were observed at 1337 and 1196 cm −1 in the experimental IR spectrum 67 …”

“…Ag-N stretching vibrations for the [Ag (methyl 4-pyridyl ketone) 2 NO 3 ] complex were observed as a weak band at 190 and 163 cm À1 . 57 In another study, one of the Ag-N vibrational bands of the synthesized (C 10 H 9 N 3 ) Á AgNO 3 complex was observed at 119 cm À1 . 68 Ag-O vibrations were also measured at 124 and 100 cm À1 for the AgNO 3 complex of 2-methyl-quinoxaline.…”

DFT investigations and molecular docking as potent inhibitors of SARS-CoV-2 main protease of 4-phenylpyrimidine

“…To support the data on electrophilic (negative) and nucleophilic (positive) regions obtained from MEP, ELF, and LOL maps of the title molecule, charge analyses were performed using the 6-311++ G(d,p) base set in the gas phase [ 57 , 58 ]. The atomic charge values obtained from atomic polar tensor (APT), Hirshfeld, and natural bond orbital (NBO) atomic charge analyses are presented in Fig.…”