| 15926791 |
Zhao YL, Bartberger MD, Goto K, Shimada K, Kawashima T, Houk KN: Theoretical evidence for enhanced NO dimerization in aromatic hosts: implications for the role of the electrophile (NO)(2) in nitric oxide chemistry. J Am Chem Soc. 2005 Jun 8;127(22):7964-5.
Nitric oxide dimerization in gas phase and aromatic hosts (benzene) has been investigated with ab initio quantum mechanics. Using the (RO) MP2-aug-cc-pVDZ method, the computed bond dissociation energy (ON...NO) and geometry of (NO) 2 in the gas phase are consistent with the reported spectroscopic data. A relatively strong interaction (-5.4 kcal/mol) between (NO) 2 and benzene indicates that aromatic surrounding enhances the NO dimerization. Calculations on reactions of phosphine and methanethiol with NO and (NO) 2 show that the dimer is much more reactive. This explains reactions of NO with phosphines and thiols. |
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