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Molecular geometries and heats of formation of C 60 and C 70 as computed by MM2‐87
Author(s) -
Froimowitz Mark
Publication year - 1991
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.540120911
Subject(s) - bond length , dihedral angle , steric effects , molecular geometry , chemistry , moment of inertia , energy minimization , standard enthalpy of formation , crystallography , computational chemistry , molecule , stereochemistry , physics , crystal structure , organic chemistry , hydrogen bond , classical mechanics
MM2‐87 calculations have been performed on C 60 (buckminsterfullerence; footballene) and C 70 with full energy minimization. The steric energies for C 60 and C 70 were computed to be 179.9 and 177.9 kcal/mol, respectively. The heats of formation for C 60 is found to be more stable than C 60 . The two bond lengths for C 60 were computed to be 1.393 and 1.444 Å. Eight different bond lengths were found for C 70 ranging from 1.386 to 1.452 Å. Bond angles, dihedral angles, and moments of inertia are also reported for the compounds.