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Theoretical prediction of the host–guest interactions between novel photoresponsive nanorings and C 60 : A strategy for facile encapsulation and release of fullerene
Author(s) -
Yuan Kun,
Dang JingShuang,
Guo YiJun,
Zhao Xiang
Publication year - 2015
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23824
Subject(s) - nanoring , molecule , fullerene , materials science , host (biology) , chemistry , nanotechnology , organic chemistry , ecology , biology
A series of photoresponsive‐group‐containing nanorings hosts with 12∼14 Å in diameter is designed by introducing different number of azo groups as the structural composition units. And the host–guest interactions between fullerene C 60 and those nanoring hosts were investigated theoretically at M06‐2X/6‐31G(d)//M06‐L/MIDI! and wB97X‐D/6‐31G(d) levels. Analysis on geometrical characteristics and host–guest binding energies revealed that the designed nanoring molecule (labeled as 7 ) which is composed by seven azo groups and seven phenyls is the most feasible host for encapsulation of C 60 guest among all candidates. Moreover, inferring from the simulated UV‐vis‐NIR spectroscopy, the C 60 guest could be facilely released from the cavity of the host 7 via configuration transformation between trans ‐form and cis ‐form of the host under the 563 nm photoirradiation. Additionally, the frontier orbital features, weak interaction regions, infrared, and NMR spectra of the C 60 @7 host–guest complex have also been investigated theoretically. © 2015 Wiley Periodicals, Inc.