Published July 17, 2024 | Version v3
Dataset Open

Influence of Keto-Enol Tautomerism in Regulating CO2 Photoreduction Activity in Porous Organic Porphyrinic Photopolymer

Description

This folder contains the DFT-optimized geometries (in .xyz format together with the gas-phase energy, E) accompanying the paper

"Influence of Keto-Enol Tautomerism in Regulating CO2 Photoreduction Activity in Porous Organic Porphyrinic Photopolymer"

In the naming of the structures, suffix "m" denotes model, e.g., POP-1m is model system for POP-1 and so on; suffix "n" denotes the enone form of the POP, e.g., POP-1n is the enone form of POP-1m and so on. "rc" denotes radical cation and "ra" denotes radical anion.

Files

DFT_optimized_structures.zip

Files (24.1 kB)

Name Size Download all
md5:f34b69b27d369492b5f0611930167a3e
24.1 kB Preview Download