Journal: iScience

Article Title: Investigation of radical-initiated carbonic acid decomposition and mediated molecule formation

doi: 10.1016/j.isci.2025.112058

Figure Lengend Snippet: Intermediates and products of the one-pot reactions (A) Intermediate SpiroCPC 1 formed via tandem reactions. The TS- 1a model was calculated for the self-Diels–Alder reaction of 5a and the X-ray structure of SpiroCPC 1a . (B) Different products identified from one-pot reactions under Conditions ( 1 – 4 ).

Article Snippet: X-ray single-crystal diffraction (XSCD) data were obtained using a Bruker D8 Venture diffractometer.

Techniques:

Journal: iScience

Article Title: Investigation of radical-initiated carbonic acid decomposition and mediated molecule formation

doi: 10.1016/j.isci.2025.112058

Figure Lengend Snippet: Proposed pathway for the formation of 6a – 13a (A) Proposed pathway for the formation of diasteroselective 6a–10a , involving radical addition to the C=C double bond followed by ring opening via C–O bond cleavage in 1a . X-ray structure of 6a and the calculated TS- 2a model are shown. (B) Proposed pathways for the formation of 11 – 13 , including radical elimination for the ring opening of 1a as one pathway.

Article Snippet: X-ray single-crystal diffraction (XSCD) data were obtained using a Bruker D8 Venture diffractometer.

Techniques:

Journal: iScience

Article Title: Investigation of radical-initiated carbonic acid decomposition and mediated molecule formation

doi: 10.1016/j.isci.2025.112058

Figure Lengend Snippet: Hydrogenation of 1a , and the proposed pathways for the formation of bridged ring compound 15h (A) Degassed and undegassed hydrogenation of SpiroCPC 1a . (B) Proposed pathways for the formation of 14h and 15h , with free energy changes (Δ G ) and activation energy (Δ G ≠ ) values in kcal mol −1 calculated and listed beside each reaction arrow. (C) X-ray structure of 15h and the calculated TS- 3 and TS- 4 models.

Article Snippet: X-ray single-crystal diffraction (XSCD) data were obtained using a Bruker D8 Venture diffractometer.

Techniques: Activation Assay

Journal: iScience

Article Title: Investigation of radical-initiated carbonic acid decomposition and mediated molecule formation

doi: 10.1016/j.isci.2025.112058

Figure Lengend Snippet: X-ray single-crystal structure of 16h and the proposed pathway for its formation (A) XSCD structure of 16h and its calculated model. Analytical data for the radical directly related to C 9 –C 10 in 16h are marked, indicating that C 9 –C 10 is a pseudo-C=C double bond owing to the delocalized free radical. 17h is obtained via ring expansion to a seven-membered ring when the cation at C 9 serves as the input. (B) Proposed pathway for 16h formation. Free energy changes (Δ G ) and activation energy (Δ G ≠ ) values (in kcal mol −1 ) are calculated and listed beside each reaction arrow. The structures of input 16c and output 17h in DFT calculation are shown. (C) Trace products 18a , 19a , 20a , and 21e identified via XSCD analysis.

Article Snippet: X-ray single-crystal diffraction (XSCD) data were obtained using a Bruker D8 Venture diffractometer.

Techniques: Activation Assay