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Electronic Structure of N2P2 Four-Membered Rings

MPG-Autoren
http://pubman.mpdl.mpg.de/cone/persons/resource/persons104869

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

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cphc_201301233_sm_miscellaneous_information.pdf
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Zitation

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


Zitierlink: http://hdl.handle.net/11858/00-001M-0000-0024-A59A-9
Zusammenfassung
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 %.