The bonding in FeC5H+5

✍ Scribed by Mariona Sodupe; Charles W. Bauschlicher Jr.

• Book ID: 103035804
• Publisher: Elsevier Science
• Year: 1993
• Tongue: English
• Weight: 348 KB
• Volume: 207
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(93)85004-8

✦ Synopsis

The computed binding energy of 77? 10 kcal/mol for the *E2 state of Fe++H, is in reasonable agreement with the experimental value of 88 2 7 kcal/mol. The Fe+ binding energy for CsHs is much larger than that found for C6H6, as found in experiment. While the electrostatic bonding in FeC6H,+ is enhanced by Fe to ligand A* donation, the electrostatic bonding in Fe&H: is enhanced by the formation of a bond between the open-shell I orbital on CSHs and Fe+.