The Transition Metal Complex (η5-C5H5)Fe(CO)2Cl in Its Neutral, Anionic, and Cationic States—Density Functional Theory Calculations and Mass Spectroscopical Investigations

Abstract In this contribution, we report density functional theory calculations on the transition metal complex (η 5 -C 5 H 5 )Fe(CO) 2 Cl and its fragments in differently charged states (anionic, neutral, cationic). The results are compared to literature data. The work is motivated by the long-term objective of a charge reversal or “NeNePo” (negative–neutral–positive) experiment (Wolf, Sommerer, Rutz, Schreiber, Leisner, Woste, and Berry, Phys. Rev. Lett. 74, 4177–4180 (1995)). The calculated data explain results from preliminary mass spectroscopical experiments on anions. The calculations show that the complex could be well suited for a successful “NeNePo” experiment.