Structure, Vibrational Frequencies, and Stability of a Reactive Intermediate: FOONO
Structure, Vibrational Frequencies, and Stability of a Reactive Intermediate: FOONO
复制标题
DOI：
10.1021/ja952332n
复制
发表时间：
1997-03
影响因子：
15
通讯作者：
T. Dibble;J. S. Francisco
中科院分区：
文献类型：
--
作者：
T. Dibble;J. S. Francisco
已发表的FNO 3体系的动力学结果表明，FO 2 + NO和FO + NO2的某些反应可能通过FOONO中间体进行。这种分子是硝酸氟的同分异构体，FONO 2，没有得到实验和理论研究。本工作采用二次组态相互作用方法来研究FOONO的结构，振动频率和稳定性。在QCISD（T）/6- 311 G（3df）//QCISD（T）/6- 311 G（2d）理论水平上的计算导致（FOONO）= 23.5 ± 4 kcal mol-1。
Published kinetic results for the FNO3 system suggest that some reactions of FO2 + NO and FO + NO2 may proceed through an FOONO intermediate. This molecule, an isomer of fluorine nitrate, FONO2, has received no experimental and essentially no theoretical study. The present work employs the quadratic configuration interaction method to investigate the structure, vibrational frequencies, and stability of FOONO. Computations at the QCISD(T)/6-311G(3df)//QCISD(T)/6-311G(2d) level of theory lead to (FOONO) = 23.5 ± 4 kcal mol-1.