Specific features of the spin density distribution and magnetic properties in a series of pyrazolyl-substituted nitronyl nitroxides: a magnetochemical and quantum chemical study

• DOI: 10.1039/d5cp01102g
• Publication Date: 2025-05-08T08:40:42Z
• Authors: Gleb Letyagin; Platon A. Chernavin; Kseniya Maryunina; Svyatoslav E. Tol...; Evgeny V. Tretyakov; Galina Romanenko; Artem Bogomyakov
• Keywords: Quantum chemical; Spin density

A series of 2-(1-R-pyrazol-4-yl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazole-3-oxide-1-oxyl radicals (NN-4PzR) was synthesized and structurally magnetochemically characterized. comprehensive comparative crystallochemical analysis quantum chemical calculations were carried out in new and...