Theory and Spectroscopy of Organic High-spin Molecules

摘要

Computational estimates can provide critical insight concerning the identity and interpretation of spectral signatures for organic open-shell molecules, especially electronic absorption and electron spin resonance spectra. Hybrid density functional methods are particularly convenient for studying organic dinitrenes and heterospin nitrenoradicals, despite the known drawbacks of such methods for some aspects of open-shell systems such as multiconfigurational states.