Skip to main content

Table 4 Molecular energies, HUMO-LUMO gap and the predicted wavelengths associated with the first excited states

From: A mechanophysical phase transition provides a dramatic example of colour polymorphism: the tribochromism of a substituted tri(methylene)tetrahydrofuran-2-one

Molecule Absolute energies a(Hartree) Relative energies akcal/mol HOMO LUMO aGap (eV) Gas phase 1 stExcited state b(eV) COSMO 1 stExcited state b(eV) Adiabatic Correction c(eV)
I −1146.053748468   2.58 3.71 3.38 0.53
II −1223.470314612   1.55 2.61 2.41 -d
IIIa −1300.807815239 0.8 2.49 3.63 3.16 0.78
IIIb −1300.809021877 0.0 1.45 2.46 2.23 -d
IV −1340.117586577   2.40 3.47 3.05 0.73
  1. aThe energies are based on calculations using the BLYP density functional with a dispersion correction. bThe excited state energies are calculated using time dependent DFT with the B2PLYP functional at the ground state optimised geometry. cThe adiabatic correction is the excited state energy change on going from the optimised geometry of the excited state to that of the ground state. dThe geometry optimisation failed to converge.