Herein, a chelating collector, O-isobutyl-N-hydroxyethyl thionocarbamate (IBHETC), was synthesized
by using a safe ethanolamine instead of volatile gas ethylamine, and
its molecular behavior and flotation performance for chalcopyrite
were carefully investigated. Nuclear magnetic resonance (NMR) (1D
and 2D), molecular dynamics (MD) simulations, and density functional
theory (DFT) calculations revealed the existence of two isomers similar
to cis–trans isomers in IBHETC,
owing to the planar nature of the C(S)–N structure
in the thionocarbamate group. It was further demonstrated that both
isomers undergo the deprotonation–isomerization mechanism after
reacting with Cu+, resulting in the formation of an identical
IBHETC–(N,O,S)–Cu complex through N, O, and S atoms.
The surface tension test, Fourier transform infrared (FTIR), ultraviolet
(UV), and X-ray photoelectron spectroscopy (XPS) results revealed
that IBHETC selectively adsorbs onto the surface of chalcopyrite to
realize hydrophobic flotation through the synergistic behavior of
hydroxyl and thionocarbamate groups. This research is expected to
promote the molecular design and industrial applications of functional
surfactants.