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Updated: Jul 13, 2026

Using Cyclic Voltammetry, UV-Vis-NIR, and EPR Spectroelectrochemistry to Analyze Organic Compounds
Published on: October 18, 2018
Theoretical study of very high spin organic pi-conjugated polyradicals
Haibo Ma1, Chungen Liu, Congjie Zhang
1Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry of the Ministry of Education (MOE), Department of Chemistry, Nanjing University, Nanjing 210093, China.
Abstract:
Different forms of pi-conjugated polyarylmethyl systems, such as diradicals, polyradicals, spin clusters, and polymers, were studied with valence bond (VB) calculations within the density matrix renormalization group (DMRG) framework. For these systems, the energy gap between the high-spin ground state and the lowest low-spin excited state (DeltaE(L-H)) was computed and found to correlate well with their stability. On the basis of our analysis, medium-sized polyarylmethyl cycles are suggested to be potential key building blocks of very high spin spin clusters and polymers.
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