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dc.creatorEmmert, Frank Lee, IIIen_US
dc.creatorThompson, Stephanie J.en_US
dc.creatorSlipchenko, Lyudmila V.en_US
dc.date.accessioned2011-07-12T17:26:13Z
dc.date.available2011-07-12T17:26:13Z
dc.date.issued2011en_US
dc.identifier2011-FB-04en_US
dc.identifier.urihttp://hdl.handle.net/1811/49293
dc.descriptionAuthor Institution: Department of Chemistry, Purdue University, West Lafayette, IN 47907en_US
dc.description.abstractWe investigated the effects of ethynyl substitution on the electronic structure of cyclobutadiene. These species are involved in Bergman Cyclization reactions\emph{~J. Am. Chem. Soc.} 1973, 95, (2), 614-617.} and are possible intermediates in the formation of fullerenes and graphite sheets.\emph{ Acc. Chem. Res.} 1996, 29, (2), 77-83.} Prediction of the electronic energy of cyclobutadiene is challenging for single-reference \textit{ab initio} methods such as HF, MP2 or DFT because of Jahn-Teller distortions and the diradical character of the singlet state. We determined the vertical and adiabatic singlet-triplet energy splittings, the natural charges and spin densities in substituted cyclobutadienes, using the equations of motion spin flip coupled cluster with single and double excitations (EOM-SF-CCSD) method that accurately describes diradical states., \emph {J. Chem. Phys.} 2002, 117, 4694-4708.} The adiabatic singlet-triplet gaps decrease upon substituent addition, but the singlet state is always lower in energy. However, we found that the results are affected by spin-contamination of the reference state and deteriorate when an unrestricted HF reference is employed.en_US
dc.language.isoenen_US
dc.publisherOhio State Universityen_US
dc.titleELECTRONIC STRUCTURE OF ETHYNYL SUBSTITUTED CYCLOBUTADIENESen_US
dc.typeArticleen_US
dc.typeImageen_US
dc.typePresentationen_US


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