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Unusual Inorganic Biradicals: A Theoretical Analysis
Author(s) -
Miliordos Evangelos,
Ruedenberg Klaus,
Xantheas Sotiris S.
Publication year - 2013
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201300654
Subject(s) - valence (chemistry) , homologous series , character (mathematics) , valence electron , ideal (ethics) , computer science , chemistry , information retrieval , electron , crystallography , physics , mathematics , quantum mechanics , organic chemistry , philosophy , epistemology , geometry
The biradical character β (1 for an ideal biradical) is determined from multi‐reference configuration interaction (MRCI) wavefunctions. Triatomics in the series FX 2 + (X=O, S, Se, Te, Po) exhibit unusually high biradical characters for X=Te, Po (0.76< β <0.92), the largest among the homologous 18 valence electron molecules CX 2 2− , NX 2 − , X 3 , and OX 2 . On the same scale, the biradical character of O 3 is just 0.19, whereas that of C(CH 2 ) 3 is 0.97.
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