THE BONDING IN FEC5H5(+)

Authors
SODUPE M BAUSCHLICHER CW
Citation
M. Sodupe et Cw. Bauschlicher, THE BONDING IN FEC5H5(+), Chemical physics letters, 207(1), 1993, pp. 19-22
Citations number
14
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
207
Issue
1
Year of publication
1993
Pages
19 - 22
Database
ISI
SICI code
0009-2614(1993)207:1<19:TBIF>2.0.ZU;2-O
Abstract
The computed binding energy of 77 +/- 10 kcal/mol for the 2E2 state of Fe+-C5H5 is in reasonable agreement with the experimental value of 88 +/- 7 kcal/mol. The Fe+ binding energy for C5H5 is much larger than t hat found for C6H6, as found in experiment. While the electrostatic bo nding in FeC6H6+ is enhanced by Fe to ligand pi donation, the electro static bonding in FeC5H5+ is enhanced by the formation of a bond betwe en the open-shell pi orbital on C5H5 and Fe+.