AB Initio Studies of Structural Features not Easily Amenable to Experiment. Part67. The 4-2 IG Optimized Structure of a Novel Cage Dimer, C22H24, and Comparison with its Crystal Structure

摘要

The geometry of the cage dimer, C22H22 (1), was determined by ab initio gradientoptimization on the 4-2 IG level. A previously described multiplicative integral approximation (MIA) was used together with the direct SCF approach. MIA is effective in determining the geometries of large molecules, at the same time achieving the accuracy of conventional SCF methods. The calculations determine the unperturbed bond distance and angle patterns of 1 with a resolution which is currently not afforded by any experimental method. The relative C'-C bond