Multiconfigurational non-adiabatic molecular dynamics towards photochemical-N2-extrusion reactions in borodiazenes

Key Points

• This research aims to understand the photochemical reactions involved in the transformation of borodiazenes to borirane.
• Utilized quantum-chemical calculations to investigate photodenitrogenation reactions
• Conducted vertical excitation energy calculations to analyze electronic transitions
• Examined the S0 → S1 and S0 → S2 transitions relevant to the reactions
• Identified key electronic states involved in the photochemical reaction
• Demonstrated significant energy transitions that facilitate borirane formation
• Revealed insights into non-adiabatic dynamics impacting reaction pathways

Abstract