@article { ISI:000375810400037,
	title = {Supramolecular metallogel that imparts self-healing properties to other gel networks},
	journal = {Chemistry of Materials},
	volume = {28},
	number = {9},
	year = {2016},
	month = {MAY},
	pages = {3210-3217},
	publisher = {AMER CHEMICAL SOC},
	address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
	abstract = {<p>A unique proton conductive and moldable supramolecular metallogel (CuA-Ox-gel) made upon mixing at room temperature well-defined stock solutions of Cu(OAc)(2). H2O and oxalic acid dehydrate was found to have self-healing properties. Remarkably, the system also displayed an unprecedented ability to impart self-healing properties to other gel networks lacking this capacity. A self-healed CuA-Ox metallogel was found to have essentially the same nanofibrillar morphology, thermal stability, rheological properties, and conductivity as the freshly prepared sample. The discovery also allowed the fabrication of self-healing conductive composites containing conductive carbonaceous materials. Overall, this work serves as a proof of concept for the transfer of self-healing properties between completely different gel networks.</p>},
	issn = {0897-4756},
	doi = {10.1021/acs.chemmater.6b01144},
	author = {Feldner, Tobias and Haering, Marleen and Saha, Subhadeep and Esquena, Jordi and Banerjee, Rahul and Diaz, David Diaz}
}
@article {48832,
	title = {Synthesis, characterization, crystal structure, in silico and computational studies on a novel Schiff base derived from α-chlorocinnamaldehyde and 4-aminoantipyrine},
	journal = {Journal of Molecular Structure},
	volume = {1289},
	year = {2023},
	month = {OCT},
	pages = {135928},
	type = {Article},
	abstract = {<p>
	Schiff base, 4-(((1E,2Z)-2-chloro-3-phenylallylidene)amino)-1,5-dimethyl-2-phenyl-1,2 -dihydro-3H-pyrazol-3-one (1) was synthesized by condensation reaction of 4-aminoantipyrine and \&amp; alpha;-chlorocinnamaldehyde. The compound was characterized using Fourier-transform infrared spectroscopy (FT-IR), ultraviolet (UV)-visible spectroscopy, proton and carbon nuclear magnetic resonance spectroscopy (1H/13C NMR) and single-crystal X-ray diffraction analysis (SC-XRD). Density functional theory (DFT) was used to compute molecular parameters and also compared them with experimental data. The X-ray diffraction data revealed that the compound crys-tallizes as a monoclinic crystal system with a space group of C2/c and Z = 8, and is stabilized by C12-H12MIDLINE HORIZONTAL ELLIPSISO1, and C8-H8AMIDLINE HORIZONTAL ELLIPSISO1 intramolecular hydrogen bonds. The presence of a distinctive azomethine C = N bond length N3-C12 of 1.283(3) \&amp; ANGS;, and 1640 cm-1 stretching vibration in the FT-IR spectrum are evidence of the formation of a Schiff base. The computational result indicates that the ionization energy (IE), and electron affinity (EA) values for the molecule are 4.025 and 2.110 eV, respectively. The positive value of EA suggests that the addition of an electron to the molecule would be an exothermic process. The evaluated energy is relatively low and is an expression of the ease of electron transfer from the highest occupied molecular orbital (HOMO) to the lowest unoccupied molecular orbital (LUMO). Hirsfeld surface map over dnorm and curvedness surface indicated the presence of 7C-7C stacking while the shape factor index suggests donor and acceptor intermolecular C-H-7C. Analysis of Hirsfeld surfaces concerning the fingerprint indicated a minimal contribution from the de -di pair and reveals H{\textendash}H as a major contribution to the Hirsfeld surface. However, the molecular packing did not confirm H{\textendash}H as a significant contributor the packing. Docking calculations on the compound showed average theoretical binding energies toward aromatase (-5.99 \&amp; PLUSMN; 0.34 kcal/mol) and fibroblast growth factor receptor (FGFR) (-17.57 \&amp; PLUSMN; 6.85 kcal/mol), indicating binding interactions with both protein targets.</p>
},
	keywords = {Computational studies, molecular modeling, Schiff base, X-ray crystallography},
	issn = {0022-2860},
	doi = {10.1016/j.molstruc.2023.135928},
	author = {Adimudo, Hillary Chijioke and Agu, Chidike Justus and Okenyeka, Obinna U. and Eddy, Nnabuk O. and Dim, Ebubechukwu Nnamdi and Dege, Necmi and Bonardd, Sebastian and Vanka, Kumar and Ibezim, Akachukwu and Idika, Digbo Iku and Diaz, David Diaz and Obasi, Nnamdi Lawrence}
}
