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Abstract Conversion pathways of prism-C16 with a D8h structure to a monocyclic C8h structure on the potential energy surfaces (PES) were elucidated by quantum chemical calculations. Eight four-membered rings on… Click to show full abstract
Abstract Conversion pathways of prism-C16 with a D8h structure to a monocyclic C8h structure on the potential energy surfaces (PES) were elucidated by quantum chemical calculations. Eight four-membered rings on the side faces of prism-C16 were broken successively to yield finally a monocyclic C8h ring, which was found to be the global minimum of C16. Quantum chemical exploration of PES gave more than two thousands of isomeric structures and transition structures. Intrinsic reaction coordinates along reaction pathways were studied to obtain reaction mechanisms from the linear C16 structure to cyclic forms.
Journal Title: Chemical Physics Letters
Year Published: 2018
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