✦ LIBER ✦

A Semi-Empirical Model of the Energy Barrier of Proton Transfer Reactions

✍ Scribed by Alfred V. Willi

Publisher: John Wiley and Sons
Year: 1971
Tongue: German
Weight: 889 KB
Volume: 54
Category: Article
ISSN: 0018-019X
DOI: 10.1002/hlca.19710540432

No coin nor oath required. For personal study only.

✦ Synopsis

In the final structure about half the positive charge is located at the iron atom and the other half distributed uniformly over both rings (see table ). For comparison the charge at the iron atom in ferrocene is calculated to be + 0.3. This result compares favourably with Mossbawer experiments 1131. Another interesting result of these calculations is that a planar structure (111) should have a triplet groundstate (1.4 eV difference between highest occupied and lowest unoccupied MO) 1141 while the bent structure (V) should have a singlet ground state. Some experiments carried out by Cais et al. 1151 may be explained in this wap.

This work is p a r t of project No. SR 2.120.69 of t h e Schweizerzsche Satzolzalfonds. W e wish t o thank thc S A N D O Z AG for computer-time on the U N I V A C 1108. BIBLIOGRAPHY ! l j Reviews: (a) &I.

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