SOMO-HOMO Conversion in Triplet Cyclopentane-1,3-diyl Diradicals.

ABSTRACT: According to the Aufbau principle, singly occupied molecular orbitals (SOMOs) are energetically higher lying than a highest doubly occupied molecular orbital (HOMO) in the electronically ground state of radicals. However, in the last decade, SOMO-HOMO-converted species have been reported in a limited group of radicals, such as distonic anion radicals and nitroxides. In this study, SOMO-HOMO conversion was observed in triplet 2,2-difluorocyclopentane-1,3-diyl diradicals DR3F1, DR4F1, and 2-fluorocyclopentante-1,3-diyl diradical DR3HF1, which contain the anthracyl unit at the remote position. The high HOMO energy in the anthracyl moiety and the low-lying SOMO-1 due to the fluoro-substituent effect are the key to the SOMO-HOMO conversion phenomenon. Furthermore, the catio

SUBMITTER: Wang Z 

PROVIDER: S-EPMC8427779 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature