Theoretical study of the molecular structure and intramolecular proton transfer in benzohydroxamic acid

Novel Insights into the Configurations of Lead(II)-Benzohydroxamic Acid Coordination Compounds in Aqueous: A Combined Experimental and Computational Study

“…According to Arora et al [49], the energy barriers among these BHA isomers are small and can be overcome. The existence of transformations among different isomers suggests that FTIR tests might be difficult to obtain a fully matched spectrum with calculation results due to the vibrational coupling.…”

“…In the building of BHA anion model [48], the proton at the carbonyl oxygen was removed according to the preferred deprotonation site reported by Begoña et al and Arora et al [29,49]. The Pb(II) ion was set as the metal center ion which would be the coordination center of the bidentate BHA anions.…”

“…Vibrational spectrums by theoretical calculations and the experimental spectrums are shown in Figure 7. The obtained correction of Equation (4) by Arora et al [49], with the regression analysis method, was used to correct the shift in the calculation results. The IR vibration spectra of the BHA isomers are obtained from the frequency calculation, stated as follows:…”

Novel Insights into the Configurations of Lead(II)-Benzohydroxamic Acid Coordination Compounds in Aqueous Solution: A Combined Experimental and Computational Study

“…There are three protonation sites in the BHA molecule. The carbonyl oxygen site is found to be the preferred site for protonation by Arora et al [52] in aqueous solution. In the building of BHA anion models [53], the proton at the carbonyl oxygen was removed according to the preferred deprotonation site reported by Begoña et al and [32].…”

Synthesis and amide imidic prototropic tautomerization in thiophene-2-carbohydrazide: XRD, DFT/HSA-computation, DNA-docking, TG and isoconversional kineticsviaFWO and KAS models

“…[5][6][7][8] Moreover, the carbohydrazide small molecule function as an essential pharmacophore in many therapeutically valuable materials, for example, the antiviral, antibacterial and antitubercular biological activities were dramatically increased by inserting the thiophene-carbohydrazide in the structure of big molecules. [5][6][7][8][9][10][11][12] Therefore, a huge number of heterocyclic carbohydrazide derivatives have been made available. [6][7][8][9][10][11][12][13][14][15] The prototropic tautomers are compounds that can be interconverted from molecule to another via single proton migration from group to the close neighbor atom.…”