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Desolvation Induced Conformational Transition in a Cryptophane Host: Crystal To Crystal Transformation
Priyanka Ghosh1,2, Manoar Hossain3, Pardha Saradhi Satha1,2
1School of Chemical Sciences, National Institute of Science Education and Research (NISER), Jatni, 752050, Bhubaneswar, Odisha, India.
Abstract:
Cryptophanes show different conformations in solution and solid state depending upon various factors, such as the length of connecting linkers, medium, and nature of the incoming guest molecule(s). A cyclotriguaiacylenes (CTG) based cryptophane molecule was synthesized using click chemistry containing three triazole linkers and studied as well. This molecule shows two conformations, out-out crown-crown (CC), and out-in CC, in the presence or absence of guest molecule(s), as studied both in solution and solid state. The out-in CC, in which both CTG fragments are in crown conformation with one crown sitting above the other, could be obtained by slow escape of the trapped acetone molecules from out-out CC in solid state. This transformation could be obtained through a single-crystal-to-single-crystal (SCSC) transformation from a large volume out-out CC to a smaller volume out-in CC conformation which is also supported by density functional theory calculations.
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