Abstract
The equilibrium geometries and harmonic vibrational frequencies of carbodiimides, symmetrically substituted with Li-, HBe-, H 2B-, H 3C, H 3Si- and F-groups, were obtained by ab initio calculations at the MP2/6–31G ∗ level. Potential energy curves for the lowest energy deformations were also calculated by relaxing all other bond lengths and angles simultaneously. LiNCNLi, HBeNCNBeH and H 2BNCNBH 2 are flexible linear molecules, whereas FNCNF and H 3CNCNCH 3 have a bent frame, with the respective substituents with a trans-bent structure and a barrier to linearity of 16 cm −1. A π-complex isomer was found for LiNCNLi, which has a non-symmetric planar structure.
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