The hydrogen bonding interactions between ureas or thioureas and different nitro-compounds were studied using the MP2 method. After comparing four possible conformations, the most stable one was found, which has the typical hydrogen bonding feature of red-shift effect. Based on it, the substituent effects on both nitro-compounds and (thio) urea were researched. The results indicated that electron-withdrawing groups on ureas or thioureas and electron-donating groups on nitro-compounds can both facilitate the hydrogen bonding formation. The NBO analysis further disclosed the essence of the hydrogen bonding interaction. We also studied the cis–trans isomerization of the complexes of (thio) urea with nitroalkenes, which revealed that, for hydrogen-bonding complexes, it is necessary to take both cis and trans isomers into consideration, especially for nitroalkenes with little steric effect substituents.
Research on Chemical Intermediates – Springer Journals
Published: Dec 1, 2010
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