The reactivity of polycyclic aromatic hydrocarbon has been known to be significant in the development of new methods for synthesizing compounds. The purpose of this project was to
investigate the properties that affect the efficiency of the synthesis of naphthalene ring systems. The focus was on determining the possible transition states for the naphthoannulation
cyclization. In this study, the naphthoannulation reaction of 1,1-(2-ethyl-1-buten-3- ynylidenene)bis-benzene to form [4]-helicene has been investigated using the B3LYP/6-31G* method as
implemented in GAUSSIAN 03. Computational chemistry was used to examine the energies, cyclization barriers, and the frequencies of naphthoannulation similar systems.
Publisher
Cornell Center for Materials Research
Date
2004-08-17
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Additional Notes
Support for this REU program is provided through the National Science Foundation Materials Research Science and Engineering Centers (MRSEC) Program (DMR-0079992) and the REU-Site
program (DMR-0097494). Additional funding is provided by Cornell University.
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