"The present thesis reports the results of a systematic computational and experimental study devoted to a better understanding of magneto-structural relationships in BNNs. From a methodological point of view, the results derived by Barone's PBE0/N07D/PCM model for structural and magnetic properties, which are accurate enough to allow for quantitative studies, are in excellent accord with the information derived from ESEEM and ENDOR and the potential energy surface by UHF-reference QCISD/6-31G*/PCM. We were thus able to unravel the role of different factors (both structural and electronic) in tuning the magnetic properties of nitrogen free radicals"--Abstract.
Read
