Dispersion-induced triplet aromatisation?
Created: 2019-01-03 08:26
Last modified: 2019-01-03 09:47
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
There is emerging interest in cyclic conjugated molecules that happen to have triplet spin states and which follow a 4n rule for aromaticity.[cite]10.1002/anie.201705228[/cite] The simplest such system would be the triplet state of cyclobutadiene, for which a lower energy non-aromatic singlet state is always found to be lower in energy. Â Here I explore some crystal structures containing this motif.
Member of collection / collaboration
|10.14469/hpc/177||Computation data for Henry Rzepa's blog|
|10.14469/hpc/4923||TBUCBD01 singlet Def2-TZVPP D2, tetramethyl -311.980976|
|10.14469/hpc/4922||TBUCBD01 tethered singlet, D2 Def2-TZVPP -778.666722|
|10.14469/hpc/4920||TBUCBD01 singlet Def2-TZVPP D2 -783.631619|
|10.14469/hpc/4927||TBUCBD01 CBD itself, D2h 2d Def2-TZVPP singlet -154.711076|