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Synthesis, structure, and electronic calculations of group VII substituted pyridazines |
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| Authors: | C. A. Snyder N. C. Tice J. B. Maddox J. O. E. Young M. G. Mazzotta B. D. Garabato J. W. Evans L. A. Dopierala S. A. Shah Z. A. Claytor A. C. Smith |
| Affiliation: | 1. Department of Chemistry, Western Kentucky University, 1906 College Heights Blvd., Bowling Green, KY, 42101, USA 2. Department of Chemistry, Butler University, 4600 Sunset Avenue, Indianapolis, IN, 46208, USA 3. Department of Chemistry, Purdue University, 560 Oval Drive, West Lafayette, IN, 47907, USA |
| Abstract: | A series of 5,6-fused ring cyclopentadienyl tricarbonyl manganese and rhenium complexes, [M(CO)3{η 5-1,2-C5H3(1,4-(R)2N2C2}] (2a–3d) were isolated by employing an off-metal ring closure route. Reacting thallium cyclopentadienide (Cp) salts (1a–d) with [MBr(CO)5] (M = Mn, Re) provided pyridazyl complexes (2a–3d) in high yield (75–99 %). Spectroscopic characterization (NMR, IR, MS) confirmed the identity of the desired organometallic pyridazines. The off-metal synthetic pathway employed did improve upon the isolation of these complexes as compared to previously reported routes. The molecular and electronic structure of complexes 2a–3d and their optimal energy structures have been characterized with quantum chemistry calculations. Vibrational frequencies calculated were compared to their experimental counterparts. The excited state calculations predict that the dominant low-energy transition involves a ligand-to-metal charge transfer. |
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