Thermochemical and kinetic investigation: The N2H3BH3CF3 + H and BH3N2H3CF3 + H reaction systems

Thermochemistry and kinetic properties were evaluated for eight H-abstraction reactions of two CF 3 -substituted hydrazine-borane isomers as energetic-material candidates. ω B97X-D3/def2-TZVP structures were refined with DLPNO-CCSD(T)/CBS energies. Rate coefficients (200–2000 K) were obtained with CVT including tunneling contributions. CF 3 placement modulates barriers and exothermicities, altering low-temperature channel ordering. All pathways are exothermic being the hydrogen abstraction from BH 3 the dominant path, whereas hydrogen abstraction from the N → B-bound nitrogen gives the largest energy release. Thus, CF 3 positioning tunes low-temperature reactivity while preserving energetic character.