Abstract
This work introduces the theoretical study of cis–trans isomerization reactions of the halogenated nitrites FONO, ClONO and BrONO. The direct dynamics methodology has been employed. Geometries have been optimized and a saddle point located for each process. Critical energies have been determined as 10.93, 10.17 and 9.92kcal/mol for the trans–cis isomerization reactions of FONO, ClONO and BrONO, respectively. Thermodynamics of the equilibrium trans-YONO=cis-YONO has been investigated and high-pressure unimolecular rate constants calculated for a range of temperature of 223–323K. A trend has been observed in geometric parameters and thermodynamic data when comparing FONO, ClONO and BrONO conformers.
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