Unimolecular rearrangement of trans-FONO to FNO2. A possible model system for atmospheric nitrate formation

作者：Ellison GB^*; Herbert JM; McCoy AB; Stanton JF; Szalay PG

来源：Journal of Physical Chemistry A, 2004, 108(38): 7639-7642.

DOI：10.1021/jp047220

A high-level ab initio electronic structure study of the unimolecular rearrangement of trans-FONO to fluoryl nitrate (FNO2) is presented. The FO + NO --> [FONO]* --> FNO2 reaction is found to proceed through a tight transition state with a calculated height of 22(3) kcal mol(-1). The isomerization process is described qualitatively in terms of a two-state diabatic model that involves the fluorine atom and the ground and first excited or states of NO2.

• 出版日期2004-9-23