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Figure 5
Overlay of the experimental con­for­mations (coloured by element) with the con­for­mations observed in the optimized structures (in green). Rmsd1 and intra­molecular energy differences (ΔEintra) were calculated at the B3LYP/6-31G(d,p) level of theory. ΔEintra values are reported relative to the lowest energy among the six con­for­mations.

Journal logoSTRUCTURAL
CHEMISTRY
ISSN: 2053-2296
Volume 81| Part 9| September 2025| Pages 530-538
https://doi.org/10.1107/S2053229625007181
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