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The conformational behavior of methyl 3-nitrobenzoate (I) was preliminarily explored using semi-empirical methods. Among eight rotational isomers, It and Ic, resulting from rotation around the C(ar)–C(carbonyl) bond, were the most stable and most populated in vacuum, with proportions of 66% and 34%, respectively. Their molecular structures, barrier to rotation, total energies, and Gibbs energies as...
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