Rigid Scan of C–O Bond Photocleavage in a Photoresponsive Drug Model
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A benchmark was carried out to analyze the photocleavage of the C–O bond in a photoresponsive drug model. The MS-CASPT2 calculations were evaluated with varying numbers of excited states, atomic basis sets, and absorption spectra. From these tests, MS(10)-CASPT2(16,13)/ANO-L-TZVP was chosen as the reference gas-phase level of theory. Environmental effects were studied using ground-state QM/QM cluster models at the B3LYP/def2-SVP/xTB level. Both explicit water molecules and implicit solvation approaches were examined along the C–O bond cleavage pathway.
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Zenodo创建时间：
2026-04-27
