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>