Quantum-chemical Study of the Structure of 1,2,2,3,4,4-Hexachloro-1,3-diphosphetane Isomers
We have used the RHF/6-31G* method to optimize the geometric parameters of three isomers of the (ClP–CCl2)2 molecule. We have established that the trans isomer is the most stable, and that it is energetically more favorable than the two cis isomers by 7.8 and 14.2 kJ/mole respectively.