Which Oxidant is Really Responsible for Sulfur Oxidation by Cytochrome P450?

✍ Scribed by Chunsen Li; Lixian Zhang; Chi Zhang; Hajime Hirao; Wei Wu; Sason Shaik

• Publisher: John Wiley and Sons
• Year: 2008
• Tongue: English
• Weight: 194 KB
• Volume: 47
• Category: Article
• ISSN: 0044-8249
• DOI: 10.1002/anie.200890215

✦ Synopsis

The old 2 TS SO shown there (located with the option opt = loose in Gaussian 03) and the new one (reoptimized with the default convergence criterion; see also the Supporting Information) are both given below, along with their frequencies and relative energies (B3LYP/LACVP** level). The large imaginary frequency in the old structure was caused by the use of a loose geometry optimization criterion. The relative energies are almost identical, and mechanistic conclusions are not affected.