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The calculated results for the differences of the heat of formation (ΔH○f) were as follows: formation of benzylbenzoin (3a) from benzaldehyde (2a) and deoxybenzoin (4a), -7.914 kcal/mol; formation of benzoin (5a) from two molecules of benzaldehyde (2a), + 2.444 kcal/mol. These results support our approach. The calculations were performed by MOPAC Ver 6.0 (PM3) on a Cash system (SONY Techtronix).
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