Stereochemical calculations on substituted benzene and benzene-like compounds
Semi-empirical calculations have been done on hexaphenyl benzene, triphenyl benzene ands-triphenyl triazine free molecules and the results are compared with X-ray crystal structure studies. The conformation of isolated molecule differs from that found in crystals. The agreement improves when packing forces are also included in the minimum energy calculations.
Volume 94, 2020
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