English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

The hybrid density functional theory (DFT) methods M062X and X3LYP with the TZVP and 6-311++G(2d, p)+LANL2DZ basis sets were used to calculate the complexes formed between fifteen proline (Pro) conformers and Zn2+/1+/0. The geometrical structures, energetics, vibrational frequencies, and electronic structures were investigated in detail. We obtained 19, 21, and 24 stable complexes for Pro-Zn2+/1+/0 at the four levels. The most stable Pro-Zn2+ structure was a four-membered ring with Zn2+ bound to both oxygen ends (OO) of the zwitterionic proline, and the next stable compound was a five-membered ring with Zn2+ coordinated to both the amino nitrogen and carbonyl oxygen (NO) of proline, but Zn+ showed opposite behavior. The relative energy difference and the deformation energy of coordinated Pro decreased gradually with a reduction in the charge number of Zn. The binding energy of the Pro-Zn2+/1+/0 systems are in the -620 to -936, -139 to -325, and -1.5 to -22 kJ center dot mol(-1) ranges, respectively. The properties of the Pro-Zn2+ system were significantly different when using different methods and basis sets. Both cationic systems indicated some charge transfer from Pro to Zn. The energy difference values for the frontier orbitals of all the complexes are lower than those of the corresponding fragments.

Interaction and Properties of Proline-Zn<sup>2+/1+/0</sup> Complexes