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 Re(I) complex, [Re(PyPzH)(CO)3Cl] where PyPzH = 2-(1H-pyrazol-3-yl)pyridine, was successfully synthesised and characterised with an infrared (IR), ultraviolet-visible (UV-Vis), 1H and 13C nuclear magnetic resonance (NMR) spectroscopies and X-ray crystallography. The IR spectrum featured three n(C≡O), n(N-H), n(C=N) and n(C=C) signals at (1860-2020), 3137, 1614 and 1513 cm-1, respectively. The UV-Vis spectrum of the complex exhibited ligand-centred (π®>*) electronic excitations [λmax = 227 nm, e = 1.942 x 104 M-1cm-1; lmax = 292 nm, e = 0.853 x 104 M-1cm-1] and a metal-to-ligand charge transfer (MLCT) band [lmax = 331 nm, e = 0.467 x 104 M-1cm-1]. The 13C and 1H-NMR spectra exhibited the characteristic signals of the three C≡O (189.0 – 199.0 ppm) and NH (14.84 ppm), respectively. The X-ray structure of [Re(PyPzH)(CO)3Cl] showed the crystal adopted a monoclinic system with a C2/c space group [unit cell dimensions: a = 27.7422(14) A, b = 11.1456(5) A, c = 9.2461(4) A with α = γ = 90o and β = 92.552(2)o]. Density functional theory (DFT) and time-dependent (TD) DFT calculations were performed to investigate the optimised structural geometry and electronic properties of the title complex. The results showed that the highest-occupied molecular orbital (HOMO) was predominantly found on the dπ-orbitals of Re(I), Cl and CO. While the lowest-unoccupied molecular orbital (LUMO) was located on the PyPzH moiety. The structural and photophysical properties of the [Re(PyPzH)(CO)3Cl] were established and the reaction enthalpies for the dissociation of Cl atom in the formation of [Re(PyPzH)(CO)3]• were discussed in view of its potential application for photocatalytic CO2 reduction.

Synthesis, Structure and DFT Study of a Rhenium(I) Pyridylpyrazole Complex as a Potential Photocatalyst for CO2 Reduction