Widely used crystal structure prediction models based on density functional theory can perform poorly for conformational polymorphs, but a new model corrects those polymorph stability rankings.
Getting to the TOP of things: The coordination of tri‐n‐octylphosphine (TOP) instead of diphenylphosphine (DPP) to cadmium oleate (Cd(OA)2) reveals how tertiary and secondary phosphines enhance the yield and reproducibility of the synthesis of nanocrystals by shifting the equilibrium of the reaction to the right (see picture). High Cd‐to‐Se and Se‐to‐TOP feed molar ratios facilitate the formation of SeDPP by way of Se exchange from TOP to DPP.
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