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Interactions of metal‐encapsulated fullerenes with solvents
Author(s) -
Jalbout Abraham F.,
JiménezFabián Isaac,
de Leon Aned
Publication year - 2008
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21565
Subject(s) - fullerene , density functional theory , endohedral fullerene , metal , chemistry , computational chemistry , hydrogen fluoride , fluoride , hydrogen , quantum chemistry , chemical physics , inorganic chemistry , organic chemistry , molecule , supramolecular chemistry
The present investigation reports on the interaction of M@C 60 (M = Be, Mg, Ca) with solvents (H 2 O, CH 3 OH, HF, NH 3 ) using Density Functional Theory calculations. Our computations reveal that the interaction of the fullerene species increases when endohedral metal atoms are inserted into its cavity. The most profound interaction of the fullerene systems is with water and hydrogen fluoride. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008