Density functional theory study of the regio and stereoselectivity in 1,3-dipolar cycloddition reactions between N-methyl methylenenitrone and fluorinated dipolarophiles

On the question of zwitterionic intermediates in 1,3-dipolar cycloadditions between hexafluoroacetone and sterically crowded diazocompounds

“…Hybrid functional B3LYP with the 6-31G(d) basis set included in the GAUSSIAN 09 package [13] was used. Recently published reports show, that the same theoretical level was used successfully for the mechanistic study of series one-step [14][15][16][17][18][19] and two-step [5,6,20] 1,3-dipolar cycloadditions as well as different reactions involving fluororganic compounds [21][22][23]. In addition, similar simulations using more advanced B3LYP/6-31+G(d), B3LYP/6-31G(d,p) as well as B3LYP/6-311G(d) theoretical levels were performed.…”

A reexamination of the molecular mechanism of the Diels–Alder reaction between tetrafluoroethene and cyclopentadiene

“…Hybrid functional B3LYP with the 6-311G(d), basis set included in the GAUSSIAN 09 package [20] was used. Analogical functional has been used for analysis of mechanistic problems of several processes involving fluoroorganic compounds-cycloadditions [21][22][23] as well as other reactions [24,25].…”

Corrosion inhibition studies of ferrocenyl Schiff bases in a mild acidic medium through experimental methods and DFT calculations

“…Generally, the examined ferrocene Schiff bases may be adsorbed on the aluminium substrate in their protonated or neutral form. As the aluminium surface is positively charged in 0.1 M HCl, 91,92 it is assumed that the Cl À anion (of HCl) is first adsorbed onto the positively charged metal surface by coulombic attraction. Then afterwards, it is easier for the protonated Schiff base to attack on the negatively charged surface of the aluminium through electrostatic interaction between the negatively charged aluminium surface and positively charged molecules.…”