Pomogaeva, Anna V. and Scheer, Manfred and Timoshkin, Alexey Y. (2018) Why Do B-P and Al-P Polymers Differ? Structures, Stability, and Electronic Properties of Chain and Ring [H2PEH2](n) Oligomers (E=B, Al; n=1-15). CHEMISTRY-A EUROPEAN JOURNAL, 24 (64). pp. 17046-17054. ISSN 0947-6539, 1521-3765
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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 of n. However, these oligomers have very different electronic properties with band gaps below 0.2 eV for the chain [H2PBH2](15) and more than 5 eV for the ring isomer [H2PEH2](15). The molecular orbitals in the ring oligomers are highly delocalized, whereas for the chain isomers, the HOMO and LUMO are localized at the different ends of the oligomeric chain.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | SET MODEL CHEMISTRY; PHOSPHINE-BORANE ADDUCTS; PHOSPHORUS-BORON BONDS; MOLECULAR-STRUCTURE; CATALYZED FORMATION; CRYSTAL-STRUCTURE; ALUMINUM; ENERGIES; BASE; ROUTE; density functional calculations; donor-acceptor systems; electronic structures; oligomerization; phosphanylalane; phosphanylborane |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Anorganische Chemie > Chair Prof. Dr. Manfred Scheer |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 09 Oct 2019 06:39 |
| Last Modified: | 09 Oct 2019 06:39 |
| URI: | https://pred.uni-regensburg.de/id/eprint/13534 |
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