Conformational preferences of 34 valence electron A2X4 molecules: An ab initio Study of B2F4, B2Cl4, N2O4, and C2O  42−

  title={Conformational preferences of 34 valence electron A2X4 molecules: An ab initio Study of B2F4, B2Cl4, N2O4, and C2O  42−},
  author={Timothy Clark and Paul von Ragu{\'e} Schleyer},
  journal={Journal of Computational Chemistry},
Ab initio molecular orbital structures and energies of B2F4, B2Cl4, N2O4, and C2O  42− have been calculated for both perpendicular D2d and planar D2h rotamers. The experimental trend toward greater preference for the D2d forms in going from B2F4 to B2Cl4 is reproduced. N2O4 favors the planar conformation, although the rotation barrier is overestimated at the theoretical levels used. The oxalate dianion is calculated to be more stable in the D2d conformation; the experimental planar arrangement… 
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