Electronic Structure of N2P2 Four-Membered Rings

Escudero, Daniel; Frontera, Antonio; Streubel, Rainer

doi:10.1002/cphc.201301233

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Electronic Structure of N₂P₂ Four-Membered Rings

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Escudero, Daniel
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Escudero, D., Frontera, A., & Streubel, R. (2014). Electronic Structure of N₂P₂ Four-Membered Rings. ChemPhysChem, 15(8), 1599-1603. doi:10.1002/cphc.201301233.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0024-A59A-9

Abstract

The biradicaloid character of the ground-state structures of N₂P₂ rings is studied by using the high-level ab initio multiconfigurational CASPT2/CASSCF method. In order to obtain accurate descriptors, we combine two criteria: 1) singlet–triplet energy gaps and 2) relative values of the occupation numbers for bonding and antibonding orbitals associated with the radical sites. The singlet–triplet energy gaps, the occupation numbers of antibonding-like orbitals, and the weights of the main configuration state functions (CSFs) of the ground-state wavefunctions, that is, Ψ(¹A₁), are used to derive the biradicaloid character that ranges from 10–15 %.