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The optimizations geometries and interaction energy corrected by BSSE of the complexes between C4H4Y (Y=O, S) and CH3Li have been calculated at the B3LYP/6-311++G** and MP2/6-311++G** levels. Three complexes were obtained. Abnormally, the calculations showed that all the C10-Li14 bond lengths increased obviously but the blue-shift of C10-Li14 stretching frequency occurred after formed complexes. The...
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