화학공학소재연구정보센터
Chemical Physics Letters, Vol.640, 140-146, 2015
Subphthalocyanines hydrogen bonded capsules featuring norbornadiene tethers: Promising fullerene receptors
We have employed density functional theory to study new subphthalocyanine based receptors which feature the 1,4-dithiino and norbornadiene linkages. The latter linkage significantly improves the host binding capabilities with respect to subphthalocyanine based receptors. Moreover, the interaction energy of the new subphthalocyanine-norbornadiene receptor is larger than that computed for the C60H28 buckycatcher. The dimerization of the new receptor forms a hydrogen-bonded capsule. Through a combination of non-bonded interactions, this capsule can bind C-60 with an unprecedented affinity. Due to the exceptional stability of this capsule, it is our hope that it can be used for other guests besides fullerenes. (C) 2015 Elsevier B.V. All rights reserved.