Justification on cyclopropene to propyne isomerization pathway based on vibrational calculations

• Main Authors: Roichatul Madinah, .-, Febdian Rusydi*, .-, L. S. P. Boli, .-, Vera Khoirunisa, .-, Mochamad Zakki Fahmi,, .-, A. H. Zaidan., .-
• Format: Article PeerReviewed
• Language: English; English; English
• Published: IOP Publishing 2019
• Subjects: Q Science; Q Science (General); QD Chemistry; QD450-801 Physical and theoretical chemistry
• Online Access: https://repository.unair.ac.id/125966/1/C59.%20Fulltext_.pdf; https://repository.unair.ac.id/125966/2/C59.%20Penilaian%20dan%20Validasi.pdf; https://repository.unair.ac.id/125966/5/C55.%20Similarity.pdf; https://repository.unair.ac.id/125966/; https://iopscience.iop.org/article/10.1088/1742-6596/1568/1/012001/meta
• Institution: Universitas Airlangga

We report a density-functional coupled with vibrational calculation on justifying the isomerization pathway of cyclopropene to propyne. The idea is to present the pathway in energy level diagram which the transition state is ensured by tracking a particular mode that supports the cyclic bond breakin...