Mono-Schiff-base or di-Schiff-base? Synthesis, spectroscopic, X-ray structural and DFT study of a series of Schiff-bases derived from benzil dihydrazone

Investigation of the Effect of Some Optically Active Imine Compounds on the Enzyme Activities of hCA‐I and hCA‐II under In Vitro Conditions: An Experimental and Theoretical Study

“…Theoretical NMR calculations and their comparisons with experimental NMR values are as important as the experimental characterization methods and constitute one of supportive methods of characterization generally referred to by scientists in recent studies …”

“…Theoretical NMR calculations and their comparisons with experimental NMR values are as important as the experimental characterization methods and constitute one of supportive methods of characterization generally referred to by scientists in recent studies [33][34][35][36][37][38][39][40][41][42][43][44][45][46][47][48][49] In this study, four optically active Schiff bases, which are well known [50][51][52][53] but no theoretical studies or enzyme inhibition/activation studies were conducted, were synthesized and their inhibition and activation effects on human CA I and II enzymes were investigated. In addition, each compound was optimized by the density functional theory (DFT) method and B3LYP/6-311+G(2d,p) basis set using Gaussian 09 [54] software package, and theoretical 1 H NMR shift values were calculated.…”