Synthesis and comprehensive structural studies of a novel amide based carboxylic acid derivative: Non–covalent interactions

Molecular properties and In silico bioactivity evaluation of (4-fluorophenyl)[5)-3-phen-(4-nitrophenyl yl-4,5-dihydro-1H-pyrazol-1-yl]methanone derivatives: DFT and molecular docking approaches

“…The C = O stretching vibrations appeared in the region of 1655 cm −1 for M1 ; 1662 cm −1 for M2 ; 1620 cm −1 for M3 ; 1653 cm −1 for M4 ; 1657 cm −1 for M5 ; and 1663 cm −1 for M6 . These vibrations have been observed at 1662 cm −1 for N -[(4-chlorophenyl)]-4-oxo-4-[oxy] butane amide, 53 1637 cm −1 for diethyl 1 H -pyrazole-3,5-dicarboxylate, 25 1660 cm −1 , 28 1701 cm −1 for 4-chloro-3,5-dimethyl-1 H -pyrazol-1-yl) (p-tolyl) methanone 26 and 1683 cm −1 for 4-phenyl-1-((1-phenyl-3-p-tolyl-1 H -pyrazol-4-yl)methylene)semicarbazide. 8 The calculated vC-NO 2 stretching was 1337 cm −1 for M3 but was 1342 cm −1 for other compounds.…”

Crystal and molecular structure of [Ni{2-H2NC(=O)C5H4N}2(H2O)2][Ni{2,6-(O2C)2C5H3N}2]·4.67H2O; DFT studies on hydrogen bonding energies in the crystal

“…On the other hand, hydrogen bonds characterized as types II and III will result in progressively weaker interactions (Chahkandi et al, 2017;Yunus et al, 2016;Chahkandi & Rahnamaye Aliabad, 2019;Mirzaei et al, 2012;Chahkandi, 2016;Seth et al, 2011). Therefore, different forces affecting particular O-HÁ Á ÁO WCHBs in research papers these structures shape the resulting network as will be discussed.…”

“…Espinosa et al, 1998) E int = 0.429G(r) (Vener et al, 2012) O11 crystalline networks marked 1-CN and 1-WCN. Over the last decade, the energies of these noncovalent interactions have been successfully estimated using precise DFT-D calculations (Chahkandi & Rahnamaye Aliabad, 2019;Chahkandi et al, 2017;Chahkandi, 2016;Yunus et al, 2016;Mirzaei et al, 2012;Seth et al, 2011). The dispersion correction implemented in B3LYP-D for optimization of selected 3D networks has also been described (Jurečka et al, 2007).…”