Experimental and DFT study of cyclodehydration and acetylation of ferrocenyl diols

Dynamic parallel kinetic resolution of α-ferrocenyl cation initiated by chiral Brønsted acid catalyst

“…Thus, TSs and TSr feature multi-coordinating hydrogen bonds, which are an essential interaction mode observed widely in CPA-catalysed reactions [5][6][7] and are benecial for controlling the stereochemical outcome. 20,21 Among the interactions observed, it is noteworthy that the hydrogen bond is formed between the vinyl proton of cation A and the oxygen atom of chiral conjugate base (R)-2 À in both transition states TSs and TSr.…”

Accuracy and Applicability of the New Exchange Correlation Functionals for Reproduction of the Infrared Spectra of Butyl Acrylate and Butyl Methacrylate Molecules

“…When exploring the different Figures 3,4,5,6,7,8,9,10,11,12,13,14,15, and 16, we notice that the accuracy of the simulated spectra for the mentioned functionals would be classified into three classes. So we calculate the percentage of the sum of square errors of each level of theory.…”

“…To improve the accuracy of these functionals, one should apply them to medium and large systems. A considerable amount of reports on the vibrational frequency calculations are available in the literature using the earlier exchange correlation functions, namely, BLYP, BP86, B3LYP, and B3PW91 [3][4][5][6][7][8]. Nonetheless, they fail to correctly predict the experimental vibrational spectra.…”