Lattice-energy calculations on organometallic compounds
Lattice-energy calculations in the atom-atom approach have been performed for five organometallic compounds of previously determined crystal structure. Minimization of energy in terms of positional, orientational, torsional and cell parameters gave satisfactory results. Computation of energy as a function of torsion angle gave two-dimensional cross sections which 0108-7681/88/030259-04503.00 present minimum-energy conformations at maximum deviations of 10 ° from the experimental conformations.