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ABSTRACT:
SUBMITTER: Isobe H
PROVIDER: S-EPMC5654412 | biostudies-literature | 2015 May
REPOSITORIES: biostudies-literature
Isobe Hiroyuki H Nakamura Kosuke K Hitosugi Shunpei S Sato Sota S Tokoyama Hiroaki H Yamakado Hideo H Ohno Koichi K Kono Hirohiko H
Chemical science 20150218 5
The thermodynamics and dynamics of a carbonaceous molecular bearing comprising a belt-persistent tubular molecule and a fullerene molecule have been investigated using density functional theory (DFT). Among ten representative methods, two DFT methods afforded an association energy that reasonably reproduced the experimental enthalpy of -12.5 kcal mol<sup>-1</sup> at the unique curved π-interface. The dynamics of the molecular bearing, which was assembled solely with van der Waals interactions, e ...[more]