Benchmarking the Fluxional Processes of Organometallic Piano-Stool Complexes
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DOI: 10.3390/molecules26082310
Abstract: The correlation consistent Composite Approach for transition metals (ccCA-TM) and density functional theory (DFT) computations have been applied to investigate the fluxional mechanisms of cyclooctatetraene tricarbonyl chromium ((COT)Cr(CO)3) and 1,3,5,7-tetramethylcyclooctatetraene tricarbonyl chromium, molybdenum, and tungsten… read more here.
Keywords: shift; transition; tmcot complexes; energy ... See more keywords
Insights into the Fluxional Processes of Monomethylcyclohexenyl Manganese Tricarbonyl
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DOI: 10.3390/molecules28073232
Abstract: Multiple fluxional processes of 6-monomethylcyclohexenylmanganese tricarbonyl [(6-MeC6H8)Mn(CO)3, complex 1] and 5-monomethylcyclohexenylmanganese tricarbonyl [(5-MeC6H8)Mn(CO)3, complex 2] have been explored using density functional theory (DFT) computations. The contributions of four agostomers—1, 2, 3, and 4—to the (MeC6H8)Mn(CO)3… read more here.
Keywords: monomethylcyclohexenyl manganese; processes monomethylcyclohexenyl; tricarbonyl; manganese tricarbonyl ... See more keywords