Support Information for Structure-Property-Performance Relationships of Tetra-alkyl Core Substituted Phenazine Photoredox Catalysts in Organocatalyzed Atom Transfer Radical Polymerization

Name: Support Information for Structure-Property-Performance Relationships of Tetra-alkyl Core Substituted Phenazine Photoredox Catalysts in Organocatalyzed Atom Transfer Radical Polymerization
Creator: Adao Gomes, Leticia; Lopez, Steven
Published: 2025-06-25 00:00:00
License: 暂无描述

Figshare2025-06-25 更新2026-04-08 收录

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https://figshare.com/articles/dataset/Support_Information_for_Structure-Property-Performance_Relationships_of_Tetra-alkyl_Core_Substituted_Phenazine_Photoredox_Catalysts_in_Organocatalyzed_Atom_Transfer_Radical_Polymerization/26863465/4

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These folders contain: - Conformation search with CREST - Separated folder for 1, 2, 1a, and 2a molecules:Log filesOptimization: s0-opt-freq-solv, s1-opt-freq-solv and t1-opt-freq-solvVertical Energies: s0-sp-tddft-solv and s1-sp-tddft-solvChelpg: s0-chelpg, s1-chelpg and t1-chelpgXYZ filesOptimization: s0-opt-freq-solv, s1-opt-freq-solv and t1-opt-freq-solv

提供机构：

Adao Gomes, Leticia; Lopez, Steven

创建时间：

2025-06-25