Ab initio investigation of the structures and energies of spiropyran and merocyanine isomers

作者：Amos Roger D^*; Kobayashi Rika

来源：Molecular Physics, 2015, 113(13-14): 1674-1681.

DOI：10.1080/00268976.2014.1003987

• spiropyran
• solvent effect
• ab initio computation
• merocyanine

The structures and energies of a set of spiropyrans and merocyanines - BIPS [1 ',3 ',3 '-trimethylspiro[2H-1-benzopyran-2,2 '-indoline], 6-nitroBIPS, and 6,8-dinitroBIPS - are calculated using density functional theory and second-order Moller-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.

• 出版日期2015-7-18