Computational Modelling — Constructing a Redox-Active Cu(I)-Pyridyltriazine Framework for Catalytic Photoreduction of Nitrobenzenes and Carboxylic Cyclization of Alkynol with CO2

Measurement evidence

Computational Modelling

Constructing a Redox-Active Cu(I)-Pyridyltriazine Framework for Catalytic Photoreduction of Nitrobenzenes and Carboxylic Cyclization of Alkynol with CO2 · Zhang T., Si C., Guo K. et al. · Inorganic Chemistry · 2022 · 20657-20665

1 measurement group · 1 results

Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.

Theoretical density of states and differential charge density calculations

Cu(I)-TPT DFT model · Model

Calculation details not reported in the main text or available SI text; used to analyse d-orbital contraction and charge transfer from Cu to CN.

Geometry: periodic/model structure
Context: model of pristine framework
Measurement source: p004 / 20660 · Results and Discussion · Figure 5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Calculated electronic-structure interpretation	Greater electron density near the Fermi level and charge transfer from Cu to CN groups	—	—	Qualitative Qualitative	p004 / 20660 · Results and Discussion · Figure 5