The ratios of E/Z isomers of sixteen synthesized 1,3-dihydro-3-(substituted phenylimino)-2H-indol-2-one were studied using experimental and theoretical methodology. Linear solvation energy relationships (LSER) rationalized solvent influence of the solvent-solute interactions on the UV-Vis absorption maxima shifts (ν) of both geometrical isomers using the Kamlet-Taft equation. Linear free energy relationships (LFER) in the form of single substituent parameter equation (SSP) was used to analyze substituent effect on pK, NMR chemical shifts and ν values. Electron charge density was obtained by the use of Quantum Theory of Atoms in Molecules, i.e. Bader's analysis. The substituent and solvent effect on intramolecular charge transfer (ICT) were interpreted with the aid of time-dependent density functional (TD-DFT) method. Additionally, the results of TD-DFT calculations quantified the efficiency of ICT from the calculated charge-transfer distance (D) and amount of transferred charge (Q). The antimicrobial activity was evaluated using broth microdilution method. 3D QSAR modeling was used to demonstrate the influence of substituents effect as well as molecule geometry on antimicrobial activity.
A triphasic cordierite-type gel was prepared from silica sol, boehmite sol, and an aqueous solution of Mg(NO3)2 · 6H2O. The silica sol was obtained from water glass by the ion exchange method, while boehmite sol was obtained by peptization of freshly prepared Al(OH)3. Phase transformations occurring in the gel were studied by differential scanning calorimetry, x-ray diffractometry, and Fourier transform infrared spectrometry. Spinel was observed to crystallize from the gel prior to cristobalite; their reaction subsequently yielded α-cordierite. At higher temperatures, α-cordierite transformed into modulated β-cordierite. Kinetic parameters of α-cordierite formation and α-cordierite to modulated β-cordierite transformation were determined by differential scanning calorimetry under nonisothermal conditions. Formation of a-cordierite was found to be a diffusion-controlled process, with an overall activation energy of Ea = 1242 ± 66 kJ/mol. During the α → β-cordierite transformation, a modulated phase was formed by surface transformation of α-cordierite. The overall activation energy for the formation of the modulated structure is Ea = 583±77 kJ/mol.
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