Boron pp 97-119 | Cite as

Quantum Chemistry of Excited States in Polyhedral Boranes

  • Josep M. OlivaEmail author
  • Antonio Francés-Monerris
  • Daniel Roca-Sanjuán
Part of the Challenges and Advances in Computational Chemistry and Physics book series (COCH, volume 20)


In this Chapter we describe the electronic structure of ground states and excited states of the two isomers of octadecaborane (22), anti- and syn-B18H22, and the new derivative of anti-B18H22, the polyhedral substituted borane 4,4′-(HS)2-anti-B18H20. A theoretical interpretation is given on the fluorescence of the anti-B18H22 isomer, and the non-radiative decay of the syn-B18H22 isomer, an unsolved problem since 1962. For the new derivative of anti-B18H22, substitution of hydrogen atoms in positions 4 and 4′ by SH groups allows the tuning of the photophysical properties in 4,4′-(HS)2-anti-B18H20, facilitating intersystem crossing from the excited singlet state to the triplet state.


Excited State Triplet State Conical Intersection Singlet Excited State Full Configuration Interaction 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.



We are grateful to Thomas Schmalz (Texas A&M University at Galveston, USA) for reading the manuscript. This research was supported by Projects CTQ2014-58624-P of the Spanish MEC/FEDER, GV2015-057 of the Generalitat Valenciana, and i-COOP-2013-B20040 from the Spanish National Research Council (CSIC). D.R.-S. thanks the “Juan de la Cierva” program of the Spanish MINECO (Ref. JCI-2012-13431). A.F.-M. thanks BES-2011-048326 FPI grant (MINECO).


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© Springer International Publishing Switzerland 2015

Authors and Affiliations

  • Josep M. Oliva
    • 1
    Email author
  • Antonio Francés-Monerris
    • 2
  • Daniel Roca-Sanjuán
    • 2
  1. 1.Instituto de Química-Física “Rocasolano” (CSIC)MadridSpain
  2. 2.Institut de Ciència MolecularUniversitat de ValènciaValènciaSpain

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