Bayesian Inference for Model Analyses of Supramolecular Complexes: A Case Study with Nanocarbon Hosts.
Angew Chem Int Ed Engl
; 63(23): e202405388, 2024 Jun 03.
Article
in En
| MEDLINE
| ID: mdl-38580617
ABSTRACT
A 126â
π-electron nanobowl molecule, phenine tridehydrosumanene, was synthesized in 12â
steps through the development of a polygon cyclization strategy that assembled the polygonal precursors by Ni-mediated macrocyclization. The bowl-shaped structure accommodated C70 as a guest at the concave site, and the ball-in-bowl structure was determined by X-ray crystallography. The host-guest equilibrium in solution was studied with titration experiments using isothermal calorimetry, which provided an interesting test case for studying the host-guest stoichiometry. Bayesian inference was introduced for stoichiometric analyses of the equilibrium, and a procedure to estimate the volume of prior probability in the parameter space was developed. The Bayesian procedure functioned as Occam's razor and provided quantitative support for a specific stoichiometry. The method was examined with five host-guest examples comprising nanocarbon hosts, which suggested the versatility of Bayesian inference for studies of supramolecular complexes.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Language:
En
Journal:
Angew Chem Int Ed Engl
Year:
2024
Document type:
Article
Affiliation country:
Japan
Country of publication:
Germany