Dispersion-induced triplet aromatisation?

DOI: 10.14469/hpc/4924 Metadata

Created: 2019-01-03 08:26

Last modified: 2019-01-03 09:47

Author: Henry Rzepa

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.  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