Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 7, Issue 3, Pages 699-706Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct100602y
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A new, fast, and efficient computational protocol for the accurate calculation of singlet triplet magnetic splittings in organic diradicals is tested and validated. This procedure essentially consists of three steps: the adoption of modified virtual orbitals (MVO) and a mixed variational-perturbational approach (CSPA) are now combined with a third method that exploits the reduction of the configurational space dimensions achieved by fragmentation/localization criteria. This innovative approach is successfully tested on four different substituted m-phenylene bis(tert-butyl) nitroxides, which show paramagnetic behavior, by computing singlet triplet energy gaps and comparing them with their experimental counterparts.
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