Research Article

Theoretical and Experimental Study of New Photochromic Bis-Spiropyrans with Hydroxyethyl and Carboxyethyl Substituents

Table 2

Full energies including zero point energy (ZPE) correction + ZPE (a.u.) and relative energies (kcal/mol) of bis-spiropyran (2b) and its open isomers calculated at the CPCM/PBE0/6-311G** level of theory (acetonitrile solutions).

Structure , (a.u.) , (kcal/mol)

(2b)−1794.9942700
(2b)TTC-SP−1794.9858095.3
(2b)TTC-TTC−1794.9885723.6