Adsorption of mercaptobenzoheterocyclic compounds on sulfide mineral surfaces: A density functional theory study of structure–reactivity relations

The roles of mercapto, benzene, and methyl groups in the corrosion inhibition of imidazoles on copper: II. Inhibitor–copper bonding

“…1 and ImiH > SH-ImiMe > SH-BimH for the molecules in the lower leg (and vice-versa for the polarizability). Note also that thiones are softer and more polarizable than thioles, which is consistent with previous studies [72,77]. These trends are completely in agreement with the findings discussed in our previous work [74], where we showed that methyl (alkyls) is hard substituent and affects the molecular HOMO-LUMO gap slightly, whereas benzene (acenes) and mercapto group are soft and may reduce the HOMO-LUMO gap to a significant extent.…”

“…It is known that for both mercapto molecules (2-mercapto-1-methyl-imidazole and 2-mercaptobenzimidazole) the thione tautomer form is more stable than thiol form [71][72][73]. According to current calculations the difference in stability is about 0.5 eV in gas as well as in aqueous phases.…”

A novel collector 2-ethyl-2-hexenoic hydroxamic acid: Flotation performance and adsorption mechanism to ilmenite

“…As a result, EHHA exhibited powerful affinity to ilmenite, followed by IOHA and OHA. The dipole moments of these C 8 collectors followed the order as: EHHA > IOHA > OHA, which implied that compared with IOHA and OHA, EHHA easily adsorbed onto ilmenite surfaces through van der Waals interaction [39]. The Mulliken group charges of C(O)NHOH in EHHA, OHA and IOHA molecules were −0.223, −0.535 and −0.341, respectively, indicating that OHA conveniently adsorbed onto ilmenite surfaces through electrostatic attraction.…”

Study on the Activation of Scheelite and Wolframite by Lead Nitrate

“…The initial molecular structures of benzohydroxamic acid (BHA) and metal ions were drawn by Chemoffice and optimized by MM2 (a modified version of Allinger's MM2 force field) and PM3 (Parameterized Model Revision 3) methods. The molecular geometries obtained were further optimized by Gaussian with DFT methods (B3LYP) [14,15]. The energy and Mulliken charge population were calculated with the same basis set.…”