Synthesis, X-Ray Structure, Hirshfeld Surface Analysis, DFT Calculations, and Molecular Docking Studies of Nickel(II) Complex with Thiosemicarbazone Derivative

Abstract

This article presents both experimental and computational study of a new Ni(II) complex, namely, bis{2-(2-trifluoromethylbenzylidene)hydrazine-1-carbothioamido-κ2N2, S}nickel(II) (abbreviate as NiL2). The complex was synthesized and well characterized using various spectroscopic methods. The single X-ray crystallographic study revealed a distorted square planar geometry around Ni(II) metal ion centre in which the angles deviated from ideal 90° with a maximum value of 6.57° occupied by nitrogen and sulphur donor atoms. The theoretical bond lengths and angles for the NiL2 complex were obtained by using the B3LYP level of density function theory (DFT) with LANL2DZ/6-311G (d, p) basis sets. These results showed very good agreement with the experimental X-ray values. The electrophilicity index (ω = 50.233 eV) shows that the NiL2 complex is a very strong electrophile. In addition, strong F⋯H/H⋯F interactions with 28.5% of the total Hirshfeld surface analyses in NiL2 were obtained indicating that the complex could bind with protein effectively. Furthermore, the new NiL2 complex was docked with plasma retinol-binding protein 4 (RBP4) (PDB id: 5NU7), which implied that the NiL2 complex bound to Tyrosine 133 and Aspartate 102 amino acids via N-H intermolecular hydrogen bonds.

Synthesis, Structural Characterization of Substituted Phenoxyimine Based Ti(IV) Complexes for Ring Opening Polymerization and DFT Studies

“…This may be due to the initiating alkoxide group which dissociate relatively easily from the titanium in complexes. It appears that initiating group is the highly bulky O i Pr alkoxide group which inserts into Ti−O bond, analogous to the observation made by Verkade et al [48–50] …”

“…[48] This may be due to the initiating alkoxide group which dissociate relatively easily from the titanium in complexes. It appears that initiating group is the highly bulky O i Pr alkoxide group which inserts into TiÀ O bond, analogous to the observation made by Verkade et al [48][49][50] In conclusion, because of its high basicity, steric hindrance, and high activity at low temperature, these complexes exhibit excellent stereocontrol for the ROP of rac-lactide. Since the assumed Scheme 2 shown should provide a better concept for designing catalytically active species that are formed by cleavages of TiÀ O bonds in the phenoxyimine without solvent.…”

“…The Ti( μ ‐O) bond length in 1 (1.980 Å), 2 (1.926 Å) and 3 (1.933 Å) are similar to each other but slightly longer than that in compound 4 (1.891 Å). But all these compounds like in 1 – 4 are slightly longer than those for the bis(cyclopentadienyl) analogues LMeAl( μ ‐O)MMeCp 2 (M=Ti, [48] Zr, [49] ) (av. 1.71 Å) Surprisingly, there is no significant change in the bond length of the C=N of imine group and isopropoxide Ti(1)−O(3) and Ti(1)−O(4) bond length of all complexes.…”

Integrated Structural, Functional, and ADMET Analysis of 2-Methoxy-4,6-diphenylnicotinonitrile: The Convergence of X-ray Diffraction, Molecular Docking, Dynamic Simulations, and Advanced Computational Insights

“…In the case of the titled compound, hydrogen atoms H6A, H6B, H2, H10, H12, H13, H16, H17, and H19 are situated in close proximity to the external boundary of the de surface, as showcased in Figure 4A,B. Intriguingly, these hydrogen atoms concurrently act as the proximate donor nuclei to the di surface, reflected as red contours in Figure 3C [31]. These visual inferences underscore the existence of subtle intermolecular interactions in the tested compound (refer to Table 2 for details).…”

“…This postulation finds alignment with insights derived from the Hirshfeld surface analysis, mapped based on electrostatic potentials and dnorm. It is notable that both surfaces have conspicuously green, flat sections, suggesting the presence of π-π stacking interactions in the crystal packing-a paramount factor in determining molecular stability and impacting several biological functions [31]. 2 for details), as visible in the circular red spot within the contour in panel (A).…”