✦ LIBER ✦
Ab-initio calculations on oxomanganese porphyrin chloride. II. An explanation of its reactions with alkenes
✍ Scribed by D. H. W. den Boer; R. Zwaans; J. H. van Lenthe; A. W. van der Made
- Publisher
- Elsevier Science
- Year
- 2010
- Tongue
- English
- Weight
- 366 KB
- Volume
- 109
- Category
- Article
- ISSN
- 0165-0513
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✦ Synopsis
Abstract
Minimal‐basis‐set gradient‐SCF calculations on oxomanganese porphyrin chloride in which the oxygen atom bridges a metal‐nitrogen bond (C~s~ structure) are reported. In comparison with the earlier reported results of similar calculations on a C~4__v__~ structure, a lower energy is found for the C~s~ structure. Electronic and steric arguments are brought forward to explain available experimental information on the reactions of the complex with alkenes.