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Single metal catalysis: DFT and CAS modelling of species involved in the Fe cation assisted transformation of acetylene to benzene |
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| Authors: | Zikri Altun Erdi Bleda Carl Trindle |
| Institution: | 1. Physics Department, Marmara University, Istanbul, Turkeyaltunzikri@gmail.com;3. Physics Department, Marmara University, Istanbul, Turkey;4. Chemistry Department, University of Virginia, Charlottesville, VA, USA |
| Abstract: | |
| Keywords: | Interconversion of acetylene to benzene CASSCF dynamic correlations MP2 cyclodimerisation polycyclic system metallacyclic species |