10.6084/m9.figshare.11379606.v1
Roger D Amos
Roger D
Amos
Rika Kobayashi
Rika
Kobayashi
<i>Ab initio</i> investigation of the structures and energies of spiropyran and merocyanine isomers
Taylor & Francis Group
2019
ab initio computation
solvent effect
spiropyran
merocyanine
2019-12-17 13:16:56
Journal contribution
https://tandf.figshare.com/articles/journal_contribution/_i_Ab_initio_i_investigation_of_the_structures_and_energies_of_spiropyran_and_merocyanine_isomers/11379606
<p>The structures and energies of a set of spiropyrans and merocyanines – BIPS [1′,3′,3′-trimethylspiro[2<i>H</i>-1-benzopyran-2,2′-indoline], 6-nitroBIPS, and 6,8-dinitroBIPS – are calculated using density functional theory and second-order Møller–Plesset methods. The relative energies of all possible merocyanine isomers in the ground state are determined systematically at a uniform level of theory. Solvent contributions, which have been found to be significant, are also included.</p>