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Why Do B–P and Al–P Polymers Differ? Structures, Stability, and Electronic Properties of Chain and Ring [H 2 PEH 2 ] n Oligomers (E=B, Al; n =1 – 15)

Pomogaeva, Anna V. ; Scheer, Manfred ; Timoshkin, Alexey Y.


Chain and ring [H2PEH2](n) oligomers (E=B, Al; n=2-15) have been computationally studied at the B3LYP/def2-TZVP level of theory. A strong tendency to cyclization was found for the chain Al-P oligomers with n>7, whereas analogous long B-P oligomers can exist as chain structures. Subsequent oligomerization enthalpies approach each other very closely for the ring and chain oligomers with an increase ...


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