Theoretical design of the biradical character in 1,3-diphosphacyclobutanediyl and homologous structures

The electronic nature of 1,3-diphosphacyclobutane-2,4-diyl is explored with wavefunction based and density functional methods. According to MCSCF calculations the singlet state of the title compound is a biradicaloid with closed shell character, the number of unpaired electrons, assigned upon the an...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2012-01, Vol.14 (6), p.2015-2023
Hauptverfasser:	SCHOELLER, Wolfgang W, NIECKE, Edgar
Format:	Artikel
Sprache:	eng
Schlagworte:	Bonding Chemistry Density Design engineering Electronics Exact sciences and technology General and physical chemistry Mathematical analysis Physical chemistry Shells Wavefunctions
Online-Zugang:	Volltext
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