Landman, MarileBarnard, WernerVan Rooyen, Petrus H.Liles, David C.2012-09-102012-09-102012-08Marile Landman, Werner Barnard, Petrus H. van Rooyen & David C. Liles, Conformation of a MnCP(CO)2-thienothiophene carbene complex : a spectroscopic and computational study, Journal of Molecular Structure, vol. 1021, pp. 76-83 (2012), doi: 10.1016/j.molstruc.2012.04.047.0022-2860 (print)1872-8014 (online)10.1016/j.molstruc.2012.04.047http://hdl.handle.net/2263/19720The carbine complex [MnCp(CO)2C(OEt)(TT)], (TT = 3,6-dimethylthieno[3,2-b]thiophene) 1, was synthesized according to the classical Fisher method. The novel complex was fully characterized using various spectroscopic techniques. The infrared spectrum of the complex, recorded as a solution in dichloromethane, revealed a four-band spectrum in the carbonyl region instead of the expected two-band spectrum. A density functional theory (DFT) study was undertaken to explain the presence of more than one conformer in solution. The crystal structure of 1 is reported.en© 2012 Elsevier. All rights reserved. Notice : this is the author’s version of a work that was accepted for publication in Journal of Molecular Structure. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Journal of Molecular Structure, vol 1021, 2012, doi: 10.1016/j.molstruc.2012.04.047.ManganeseCarbene complexThienothiopheneSpectroscopyDensity functional theory (DFT)Postprint Article