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Saturn Systems
Author(s) -
U. Rehman Habib,
McKee Nida A.,
McKee Michael L.
Publication year - 2016
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.23979
Subject(s) - lithium (medication) , ring (chemistry) , saturn , acceptor , fullerene , toluene , dichloromethane , chemistry , computational chemistry , binding energy , dispersion (optics) , materials science , atomic physics , physics , organic chemistry , optics , medicine , condensed matter physics , solvent , planet , astrophysics , endocrinology
Several ring systems (Saturn systems) have been studied using DFT methods that include dispersion effects. Comparison with X‐ray structures are made with three systems, and the agreement is quite good. Binding enthalpies and binding free energies in dichloromethane and toluene have been computed. The effect of an encapsulated lithium cation is accessed by comparing C 60 @(C 6 H 4 ) 10 and [Li@C 60 @(C 6 H 4 ) 10 ] + . The [Li@C 60 ] + cation is a much better acceptor than C 60 which leads to greater donor–acceptor interactions and larger charge transfer from the ring to [Li@C 60 ] + . © 2015 Wiley Periodicals, Inc.