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How much tetraradical character is present in the Si 6 Ge 9 cluster?
Author(s) -
Casanova David
Publication year - 2014
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23580
Subject(s) - propellane , character (mathematics) , unpaired electron , singlet state , wave function , chemistry , ground state , molecule , quantum chemical , cluster (spacecraft) , electronic structure , computational chemistry , electron , excitation , interpretation (philosophy) , chemical physics , atomic physics , physics , stereochemistry , quantum mechanics , bicyclic molecule , mathematics , organic chemistry , geometry , computer science , programming language , excited state
This study discusses in detail the supposedly tetraradicaloid nature of a spirobis(pentagerma[1.1.1]propellane) derivative recently reported by Ito et al. (J. Am. Chem. Soc., 2013, 135, 6770). The electronic structure properties of the Si 6 Ge 9 cluster are computationally explored by means of the composition of the ground state wavefunction, excitation energies to low‐lying singlet, triplet and quintet states, and magnetic couplings between radical centers. Two main conclusions can be extracted from the obtained results regarding the radical character of spriobis(pentagerma[1.1.1]propellane): (i) the ground state of the Si 6 Ge 9 cluster presents a rather small amount of effective unpaired electrons, which might be related to its chemical stability and (ii) there is in fact a perceptible tetraradical character within the small overall radical nature of the molecule. The proposed description do not contradict the conclusions drawn by the introductory work of Ito et al., but it provides a more detailed and precise interpretation of radical character of the molecule. © 2014 Wiley Periodicals, Inc.