The Transition Metal Complex (η5-C5H5)Fe(CO)2Cl in Its Neutral, Anionic, and Cationic States—Density Functional Theory Calculations and Mass Spectroscopical Investigations
✍ Scribed by A. Vierheilig; D. Moigno; W. Kiefer; A. Materny
- Publisher
- Elsevier Science
- Year
- 2002
- Tongue
- English
- Weight
- 174 KB
- Volume
- 211
- Category
- Article
- ISSN
- 0022-2852
No coin nor oath required. For personal study only.
✦ Synopsis
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, Wöste, 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.