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Theoretical studies on the reaction mechanism of PP1 and the effects of different oxidation states of the Mn–Mn center on the mechanism

✍ Scribed by Hao Zhang, Yingying Ma, Kai Liu, Jian-Guo Yu

Book ID
120921630
Publisher
John Wiley and Sons
Year
2013
Tongue
English
Weight
647 KB
Volume
18
Category
Article
ISSN
1432-1327

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## Abstract The complex doublet potential energy surface of the CHClNO system, including 31 minimum isomers and 84 transition states, is investigated at the QCISD(T)/6‐311G(d, p)//B3LYP/6‐31G(d, p) level in order to explore the possible reaction mechanism of the singlet CHCl with NO. Various possib