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  Electronic Structure of N2P2 Four-Membered Rings

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

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cphc_201301233_sm_miscellaneous_information.pdf (Supplementary material), 114KB
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cphc_201301233_sm_miscellaneous_information.pdf
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Supporting Information
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2014
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Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim
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 Creators:
Escudero, Daniel1, Author              
Frontera, Antonio2, Author
Streubel, Rainer3, Author
Affiliations:
1Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590              
2Departament de Química, Universitat de les Illes Balears, Crta de Valldemossa km 7.5, 07122 Palma de Mallorca (Baleares) (Spain), ou_persistent22              
3Institut für Anorganische Chemie, Rheinische Friedrich-Wilhelms-Universität Bonn, Gerhard-Domagk-Str. 1, 53121 Bonn (Germany), ou_persistent22              

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Free keywords: ab initio calculations; biradicaloids; bonding; heterocycles; main group elements
 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 %.

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Language(s): eng - English
 Dates: 2013-12-312014-03-052014-06-06
 Publication Status: Published in print
 Pages: 5
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1002/cphc.201301233
 Degree: -

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Title: ChemPhysChem
Source Genre: Journal
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Publ. Info: Weinheim, Germany : Wiley-VCH
Pages: - Volume / Issue: 15 (8) Sequence Number: - Start / End Page: 1599 - 1603 Identifier: ISSN: 1439-4235
CoNE: https://pure.mpg.de/cone/journals/resource/954925409790