Structure of s-trans Benzoic Acid

This is the RHF/6-31G* optimized structure of benzoic acid. You can compare the structural parameters of this structure to the MP2/6-31G* structure presented above. Here we want to focus on the conformation and the nomenclature for the conformation. The strutcure shown has the H-atom and the phenyl group on different sides of the C-O single bond. Hence the structure is referred to as s-trans. One also uses the E/Z-nomenclature to describe such conformations. In this nomenclature, the structure shown is Z because H and O are the high priority substituents on the atoms of the C-O bond.

Figure. The RHF/6-31G* optimized structure of s-trans benzoic acid.

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