My favourite molecule
This is an electron attachment to the uracil molecule. The initial Cs symmetry is lost and the ring gets buckled. This means that there is significant reorganization of molecular framework. Why? An excess electron occupies the π* antibonding orbital and such a distortion leads to the structure that is favorable from the point of view of electronic energy. An excess charge is bound, the structure on the right-hand-site is lower in terms of energy, but… only slightly lower. Accurate calculations show that the difference is as little as 40 meV.
Entire story can found here and here.
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