Detailed Molecular Dynamics of the Photochromic Reaction of Spiropyran: A Semiclassical Dynamics Study

Table 3

Key geometry parameters for the dynamic simulation of photochromic ring-opening reaction of trans-SP (time in fs, bond distance in angstroms, and dihedral angles in deg) [41].

Time	C1–O	C1–N	C1–C2	C1–C3	𝛼	𝛽	𝛾	𝜏	𝜃
0	1.404	1.435	1.613	1.511	−148.7	5.5	8.6	179.9	181.8
244	1.465	1.432	1.620	1.519	−154.4	1.0	20.1	163.0	244.1
422	1.571	1.430	1.618	1.556	−181.1	45.8	−1.0	134.0	142.7
616	3.618	1.350	1.607	1.504	−87.4	−10.8	58.6	203.7	150.8
4848	3.945	1.380	1.530	1.444	−201.6	−179.6	−37.7	190.2	190.8
15000	4.400	1.371	1.527	1.450	−160.3	−182.8	39.7	175.1	189.7