Formation of Naphthalene, Indene, and Benzene from Cyclopentadiene Pyrolysis:  A DFT Study

Four new reaction pathways for polycyclic aromatic hydrocarbon growth from cyclopentadiene pyrolysis are proposed and investigated using the B3LYP/6-31G(d,p) level of theory. These pathways allow for the production of indene, naphthalene, and benzene through intramolecular addition, C−H β-scission,...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2006-04, Vol.110 (14), p.4719-4725
Hauptverfasser:	Wang, Dong, Violi, Angela, Kim, Do Hyong, Mullholland, James A
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Benzene - chemical synthesis Benzene - chemistry Carbon - chemistry Computer Simulation Cyclopentanes - chemistry Hot Temperature Hydrogen - chemistry Indenes - chemical synthesis Indenes - chemistry Molecular Structure Naphthalenes - chemical synthesis Naphthalenes - chemistry Quantum Theory Thermodynamics
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