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The charge-transfer 1:1 n–σ * complexation between pyrazole derivatives and I 2 was theoretically investigated by the ab initio molecular orbital (MO) method at the second-order Møller–Plesset (MP2, full)/LANL2DZ* level. The nitrogen atom at position 2 in the pyrazole ring and the amino nitrogen atom of the substituent were preferred over the other n-donor sites of the substituents...
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