Abstract
A systematic study of all possible tetraatomic P2N2 structures has been made at the B3LYP/6-311+G(2df) and CASPT2(12e,12o)/ANO-L levels. A closed-shell butterfly C2v structure (A) is predicted to have the lowest energy on the tetraatomic P2N2 potential energy surface. The energies for dissociation of P2N2 to two P⋮N or to N2 and P2 have been examined. A closed-shell quasi-tetrahedral C2v structure of P2N2 (B) and a linear open-shell singlet P−N⋮N−P (E*) have been found to be kinetically stable to fragmentation or rearrangement at the CASPT2/ANO-L level. Several transition states have significant biradical character which reflects the orbital crossings that are found along reaction paths of least motion. The fragmentation reaction of P−N⋮N−P to 2P⋮N involves a trans-bent transition state that has a strong similarity to a known transition metal reaction.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
