Considering the vast importance of peptide and protein interactions with inorganic surfaces, probing hydrogen bonding during their adsorption on metal oxide surfaces is a relevant task that could shed light on the essential features of their interplay. This work is devoted to studying the dipeptides’ adsorption on anatase nanoparticles (ANs) in light and heavy water to reveal differences arising upon the change of the major hydrogen bonding carrier. Thermodynamic study of six native dipeptides’ adsorption on ANs in both media shows a strong influence of the solvent on the Gibbs free energy and the effect of side‐chain mobile protons on the entropy of the process. The adsorption is endothermic irrespective of the medium and is entropy‐driven. Computer simulations of peptide adsorption in both media shows similarity in binding via an amino group and demonstrates structural features of protonated and deuterated peptides in obtained complexes. Calculated peptide‐ anatase nanoparticle (AN) descriptors indicate surface oxygens as points of peptide‐nanoparticle contacts.
The title compound, C21H19NO, belongs to the family of α-aminoketones. The structure contains three benzene rings, two of which [the phenyl ring in the 1-position (B) and the methylaniline ring (A)] are nearly coplanar [dihedral angle = 5.4 (1)°], whereas the phenyl ring in the 2-position (C) is nearly normal to them [dihedral angles = 81.8 (1) and 87.0 (1)° for A/C and B/C, respectively]. The conformation of the N—H bond is syn to the C=O bond, favouring the formation of a centrosymmetric dimer of molecules in the crystal structure. The molecular packing is consolidated by this N—H⋯O hydrogen-bonding network.
Hydrazone Schiff bases derived from an amino and carbonyl compound are an important class of ligands due to their fascinating chemical and biological behavior [1]. Coordination versatility is a structural important aspect for these kinds of compounds, which is the result of the tautomeric equilibrium between keto and enol forms like in hydrazones and semicarbazones, coordinating for many complexes the iminic-N to the metal. Carbohydrazide Schiff derivates has not been studied as much as others homologous hydrazones (thiosemicarbazones and semicarbazones); however the interest for these ligands is increasingly due to the use for the targeted construction of extended metal−organic architectures, and also as an important class of components for the self-assembly of supramolecular structures [2]. In this work, the experimental and theoretical studies of new carbohydrazide are reported. The new carbohydrazide was synthesized and characterized by FT-IR, and NMR, the crystal structure was determined by X-ray single-crystal diffraction. The molecular conformation in the molecular crystals is determined by the interactions and weak interactions present in the packing, such as hydrogen bonding, π-π stacking, or Van der Waals interactions between layers. These interactions play an important role in a wide range of chemical and biological fields, and also in the stability of the crystals, providing an important tool for crystal engineering. Computational studies have been performed in order to achieve a better description of the interactions established between these molecules in the crystal packing. The molecular geometry was optimized with a WB97XD functional level of theory, using as input the previously conformation obtained from single crystal X ray diffraction studies. The computed, natural bond orbital analysis, global and local reactivity descriptors have been done in gas phase. Dimer interactions energies, noncovalent interaction study (NCI approach) complemented with Quantum Theory of Atoms in Molecules (QTAIM) have been performed [3].
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