5‐Benzyl‐3‐phenyl‐2‐thioxoimidazolidin‐4‐one underwent thermal dehydrogenation to afford 5‐benzylidene‐2‐thioxoimidaxolidin‐4‐one under microwave and flash vacuum pyrolysis conditions. A high predominance of the Z‐isomer over the E‐isomer of the imidazolidinone product was achieved. By using DFT and NBO calculations, the mechanism of the dehydrogenation and the selectivity were also explored.

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A set of 3-carboethoxy-quinolin-4-ones were synthesized from diethyl 2-((arylamino)methylene) malonates through a Gould–Jacobs cyclization using flash vacuum pyrolysis (FVP). A detailed mechanistic study was done using DFT and Coupled Clusters models.

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Tröger′s bases have been attracting great interest due to their potential applications in nanoelectronics, supramolecular chemistry, molecular recognition, biological activity and auxiliaries for asymmetric synthesis. However, there is still no detailed step by step proposal for the mechanism leading to the production of these compounds available. A set of five model syntheses of symmetric and asymmetric Tröger′s base derivatives starting from substituted anilines and formaldehyde was studied and envisaged as representative for understanding [a] Scheme 3. Calculated mechanistic pathways for the reaction 1 + 1 → 5z. Relative free energies (ΔG 0 ) in kcal/mol. The colours of the arrows correspond to: path I (blue), path II (green), path III (purple), path IV (yellow) and path V (red).

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