Ab initio SCF MO results for the carborane isomers 3,5‐C2B6H8, 1, 7‐C2B7H9, and 1,2‐C2B7H9

Abstract

AbstractWe report the geometry‐optimized total energies and bond distances for the closo‐carborane isomers 3,5‐C2B6H8, 1,7‐C2B7H9, and 1,2‐C2B7H9 calculated by the ab initio SCF MO method using the STO‐3G basis set. Relative energies are compared with those of the other carborane isomers in the 8‐ and 9‐ atom classes. These results complete the set of calculations at the same level of theory for all deltahedral carborane isomers except for those of the 11‐atom class.