Abstract
Using molecular simulations, we examine the emergence of non-monotonic deep-cavity cavitand assembly patterns into monomeric and dimeric complexes with alkanes of increasing length.
Highlights
Gibb has explored the relationship between the functionalization of water-soluble deep cavity cavitand hosts and the complexes formed with n-alkane guests.[5,6,7,8]
The n-alkane complexes of host 0 increasing guest length: methane (C1, where the subscript display a straightforward progression of assembly states with indicates the number of carbons in the n-alkane) does not bind the host; ethane (C2) forms a monomeric 1 : 1 complex
We have presented a molecular simulation and reaction network modeling study of the complexation of deep cavity cavitand hosts with n-alkane guests to examine the onset of non-monotonic assembly patterns in biomimetic materials
Summary
Gibb has explored the relationship between the functionalization of water-soluble deep cavity cavitand hosts and the complexes formed with n-alkane guests.[5,6,7,8] his group has examined octaacid (host 0 in Fig. 1) and tetra-methyl-endo-octa-acid (host 4 in Fig. 1), which differ only by the presence of four methyl units that ring the portal to the hydrophobic, guest binding656 | Mol. Complexes with one host are referred to as simple, monomeric host–guest complexes, while those with two hosts are referred to as dimeric capsular complexes. These host/guest complexes are illustrated in Fig. 2); propane (C3) through octane (C8) form dimeric 2 : 2 complexes; while larger guests form dimeric 2 : 1 complexes. This progression from monomeric to dimeric assemblies is a monotonic assembly pattern. In difference to host 0, that at most only forms dimeric complexes, host 4 can form tetrameric and hexameric complexes with alkanes C17 and longer.[8]
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