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(a) Relaxed potential energy of poly(ε-caprolactone) as a function of molecular elongation. A sharp transition between spiropyran and zwitterionic forms occurs at 39% elongation length. (b) Mulliken charge of the oxygen atom in the C−O spiro bond. The electronic charge of the oxygen atom decreases by a factor of 2 at the 39% transition point. The electronic properties for a and b were obtained at the LC-BLYP/6-31+G(d,p) level of theory at LC-BLYP/6-31G(d,p) relaxed geometries.
