Didehydrophenanthrenes: structure, singlet-triplet splitting, and aromaticity

J. Poater, F.M. Bickelhaupt, M. Sola

Research output: Contribution to JournalArticleAcademicpeer-review


In this work, we explore the geometries, relative stabilities, singlet-triplet (S-T) splittings, and local aromaticities of the 25 possible didehydrophenanthrenes (DDPs) at the BLYP/6-31G(d) level. The main aim is to understand their molecular structure and stability in terms of the electronic structure. To this end, we analyze the changes induced by didehydrogenation in molecular structure and local aromaticity and we investigate the coupling strength between radical centers in DDPs through the evaluation of S-T splittings. Further evidence for the repulsive character of the H-H interactions in phenanthrene's bay region is gained from the relative energies of the triplet states of the different DDPs. © 2007 American Chemical Society.
Original languageEnglish
Pages (from-to)5063-70
JournalJournal of Physical Chemistry A
Issue number23
Publication statusPublished - 2007


Dive into the research topics of 'Didehydrophenanthrenes: structure, singlet-triplet splitting, and aromaticity'. Together they form a unique fingerprint.

Cite this