z-logo
Premium
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.

This content is not available in your region!

Continue researching here.

Having issues? You can contact us here