WebApr 6, 2024 · From these functions, atom-resolved, so-called condensed Fukui functions can be determined as suggested by Yang et al. . f k + and f k −, with k being an atom index, quantifies then the ability of a given atom in a molecule to react with nucleophilic and electrophilic reagents, respectively. The condensed Fukui functions are calculated ... WebUnlike the usual method of COx (x = 1, 2) hydrogenation using H2 directly, H2S and HSiSH (silicon-activated H2S) were selected as alternative hydrogen sources in this study for the COx hydrogenation reactions. Our results suggest that it is kinetically infeasible for hydrogen in the form of H2S to transfer to COx at low temperatures. However, when HSiSH is …
Atom-Condensed Fukui Function in Condensed Phases and …
WebThe hybrid correlation method is used to examine the spectra of 5-hydroxy-2-nitrobenzaldehyde (5H2NB) in the FT-IR, FT-Raman, UV, and NMR ranges. For the best molecular shape, vibrational wavenumbers, infrared intensities, and Raman activity using density functional theory, B3LYP and the 6–311++G(2d,p) basis set were used. The … WebThe Fukui Functions and the Dual Descriptor can be visualized in the GUI with AMSview. Step 1: Setting up the calculation ... Check both Fukui options at the bottom of the panel (nucleophilic and electrophilic attack) Here you can specify which Fukui functions you want to calculate. Both can be calculated at the same time, and is also required ... gpo wmi filter computername
IJMS Free Full-Text Density Functional Theory (DFT) Study of ...
WebSep 10, 2014 · Fukui functions, local softness values, and local electrophilicity indices for selected atomic sites in tetrahydrofuran and its derivatives have been listed in Tables 7 and 8. For amino hydrofuran, the maximum value for local nucleophilic reactivity descriptors at N13 indicates that this site is more prone to electrophilic attack. WebCondensed Fukui functions for a large number of molecules, undergoing an electrophilic or a nucleophilic attack, are computed and compared with the HOMO and LUMO … WebFeb 23, 2024 · We found that the Fukui function for nucleophilic attack sites of aldehyde monomer was increased from 0.066 to 0.154, while the Fukui function for electrophilic … chilean fire bush rhs