TY - JOUR
T1 - Didehydrophenanthrenes: structure, singlet-triplet splitting, and aromaticity
AU - Poater, J.
AU - Bickelhaupt, F.M.
AU - Sola, M.
PY - 2007
Y1 - 2007
N2 - 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.
AB - 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.
UR - https://www.scopus.com/pages/publications/34347334470
UR - https://www.scopus.com/inward/citedby.url?scp=34347334470&partnerID=8YFLogxK
U2 - 10.1021/jp0714320
DO - 10.1021/jp0714320
M3 - Article
SN - 1089-5639
VL - 111
SP - 5063
EP - 5070
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
IS - 23
ER -
