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

Table 1

Key geometry parameters for the ground states of cis- and trans-SP forms as well as the corresponding mode compounds (bond distance in angstroms and dihedral angles in deg).

Species	C1–O	C1–N	C1–C2	C1–C3	𝛼	𝛽	𝛾	𝜏
mSPc^a	1.428	1.465	1.540	1.515	−97.8	−1.0	−11.6	177.1
mSPc^b	1.445	1.452	1.544	1.502	−98.9	−3.6	−9.3	175.5
mSPc^c	1.422	1.449	1.542	1.506	−101.6	−1.6	−9.5	176.4
cis-SP^a	1.385	1.456	1.605	1.530	−101.7	−2.8	−8.9	174.2
mSPt^a	1.413	1.442	1.570	1.536	−141.8	2.9	8.0	−175.3
mSPt^b	1.448	1.447	1.551	1.502	−142.6	3.2	9.3	−177.2
mSPt^c	1.424	1.443	1.548	1.507	−142.6	1.9	10.2	−177.8
trans-SP^a	1.404	1.435	1.613	1.511	−148.7	5.5	8.6	−180.1

aThe present work; ^bthe previous work refers to [30] with CAM-B3LYP/6-31G(d) optimization; ^cthe previous work refers to [30] with CASSCF/6-31G(d) optimization.