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Ab Initio Study of the Dehydrogenation of 3-Pyrroline, 2,5-Dihydrofuran and 2,5-Dihydrothiophene

Abstract The nature of the transition state structures of the decomposition of 3-pyrroline (1), 2,5-dihydrofuran (2) and 2,5-dihydrothiophene (3) were investigated usingab initio Molecular Orbital (MO) and Density Factional Theory (DFT) methods. The energy barrierof the decomposition of compound 1 is smaller than compound 2 and compound 2 is smaller than compound 3. The energy barriers for the decomposition of compounds 1–3 are 46.20, 50.17, and 61.34 kcal mol−1, respectively, which is calculated by B3LYP/6-31G*//HF/6-31G* level of theory. Which is ingood agreement with reported experimental data. Contrary to the previously reported data, the distance between the cis-2-and-5-hydrogen atoms in compound 1 is greater than compound 2. The transition-state structures of the decomposition of compounds 1–3 are formed by interaction of the cis-2-and-5-hydrogen atoms. Also, the rings of compounds 1–3 in the transition state structures are puckered.