Reaction Dynamics in Extreme Environments - Boron Reactions Ralf I. Kaiser, University of Hawaii at Manoa (FA9550-09-1-0177 ) Reaction Dynamics We have elucidated the energetics and dynamics of elementary reactions of ground state boron atoms (B( 2 P j )) with simple nitrogen-bearing molecules: ammonia (NH 3 ) and hydrogen cyanide (HCN). The closed shell molecules serve as prototype reaction partners to access the H x BC y N (x=0,1,2,3; y=0,1) potential energy surface which is important in the fields of basic physical chemis- try (reaction dynamics), combustion chemistry, material sciences, chemical propulsion systems, physical organic chemistry, and che- mical vapor deposition processes (boron-nitride films, ternary BCN compounds). The experiments are pooled together with electronic structure calculations (Bartlett et al.; Mebel et al.) to verify the elu- cidated reaction mechanisms theoretically; this ultimately bridges the understanding of reactive scattering processes involving small boron- bearing systems via quantum chemical methods and experi- ments. HNBH B. Jones et al., J. Phys. Chem. A 2010, 114, 8999–9006 F. Zhang et al., J. Phys. Chem. A, DOI: 10.1021/jp107210d Results The reaction of boron with hydrogen cyanide revealed that the boronisocyanide molecule, [BNC], is formed as the exclusive pro- duct under gas phase single collision conditions via indirect scatte- ring dynamics. The corresponding TOF spectra of the ionized parent molecule are depicted on the right. We also show that higher energy isomers such as the hitherto unnoticed, ring-strained cyclic BNC structure, which is isoelectronic to the triplet, cyclic tricarbon molecule, [C 3 ], exist as local minima. Our study presents the first clean synthesis and observation of gas phase boronisocyanide providing a door way for further fundamental, spectroscopic stu- dies on one of the simplest triatomic molecules composed solely of group III – V elements. The data from our studies also help to understand the chemical synthesis of macroscopic amounts of BNC material on the industrial scale.