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Host‐Guest Chemistry of Self‐Assembled Hemi‐Cage Systems: The Dramatic Effect of Lost Pre‐Organization
Author(s) -
MartíCentelles Vicente,
Duarte Fernanda,
Lusby Paul J.
Publication year - 2019
Publication title -
israel journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.908
H-Index - 54
eISSN - 1869-5868
pISSN - 0021-2148
DOI - 10.1002/ijch.201800106
Subject(s) - chemistry , cage , covalent bond , density functional theory , pyridine , flexibility (engineering) , self assembly , crystallography , host–guest chemistry , host (biology) , computational chemistry , nanotechnology , supramolecular chemistry , crystal structure , organic chemistry , statistics , mathematics , materials science , combinatorics , ecology , biology
New hemi‐cage compounds with the formula Pd 2 ( L1 ) 2 ( L2 ) 2 ( L1 =ditopic pyridine ligand, L2 =bpy or TMEDA) have been synthesized and characterized by spectroscopic methods, X‐ray crystallography and electronic structure methods. The host‐guest chemistry of these new structures, with naphthoquinone as a guest, reveals the key role of the host shape and flexibility on competitive binding processes. The influence of counteranions, solvent and non‐covalent interactions to binding were quantified by Density Functional Theory calculations. Together, this study provides new insights into the concept of pre‐organized guest binding when applied to charged, coordination‐assembled hosts.