Quantitative prediction and interpretation of spin energy gaps in polyradicals: the virtual magnetic balance. Issue 13 (17th March 2017)

• Record Type: Journal Article
• Authors: Barone, Vincenzo; Cacelli, Ivo; Ferretti, Alessandro; Prampolini, Giacomo
• Is Part Of: Physical chemistry chemical physics. Volume 19:Issue 13(2017)
• Page Start: 9039
• Page End: 9044
• Publication Date: 2017-03-17
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c7cp00186j
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Open-shell organic molecules possessing more than two unpaired electrons and sufficient stability at room temperature are very unusual, but some of them were recently synthesized and promise a number of fascinating applications. Abstract : Open-shell organic molecules possessing more than two unpaired electrons and sufficient stability even at room temperature are very unusual, but few were recently synthesized that promise a number of fascinating applications. Unfortunately, reliable structural information is not available and only lower limits can be estimated for energy splittings between the different spin states. On these grounds, we introduce here an effective 'virtual magnetic balance', a robust and user-friendly tool purposely tailored for polyradicals and devised to be used in parallel with experimental studies. The main objective of this tool is to provide reliable structures and quantitative splittings of spin states of large, complex molecules. We achieved this objective with reasonable computation times and in a theoretical framework that allows disentanglement of different stereo-electronic effects contributing to the overall experimental result. A recently synthesized tetraradical with remarkable chemical stability was used as a case study.