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A DFT study on the dimerization of C 62 , H 2 C 62 , and F 2 C 62
Author(s) -
Qiang Hou Jin,
Seok Kang Hong
Publication year - 2007
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.20658
Subject(s) - dimer , monomer , chemistry , steric effects , density functional theory , ring (chemistry) , crystallography , computational chemistry , stereochemistry , polymer , organic chemistry
On the basis of calculations using the density functional theory, we show that C 62 , a recently synthesized nonclassical fullerene, will presumably undergo dimerization with various isomers at elevated temperatures. This is shown by calculating the dimerization energy and the activation barrier of the dimerization. Eight possible isomers of the dimer were identified, all of which are more stable than the two isolated monomers. The relative stability of various isomers depends upon the kind of CC bonds within the four‐membered carbon ring involved in the dimerization. In addition, similar calculations were performed for the monomers and dimers of H 2 C 62 and F 2 C 62 . Six isomers were identified for each of the dimers. Although less pronounced than the case of the C 62 dimer, all isomers of the H 2 C 62 dimer are appreciably more stable than the individual monomers. Although a large steric repulsion due to F atoms significantly reduces the stability of F 2 C 62 dimer, its two isomers are still more stable than separate monomers. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007