Ab initio calculation on oxomanganese porphine chloride; relevance to its oxidizing capacity

Ab-initio calculations on oxomanganese p

Ab-initio calculations on oxomanganese porphyrin chloride. II. An explanation of its reactions with alkenes

✍ D. H. W. den Boer; R. Zwaans; J. H. van Lenthe; A. W. van der Made 📂 Article 📅 2010 🏛 Elsevier Science 🌐 English ⚖ 366 KB

## 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 i