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Boron pp 97–119Cite as

Quantum Chemistry of Excited States in Polyhedral Boranes

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Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 20))

Abstract

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.

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Notes

  1. 1.

    See, for instance, the computational package Gaussian-09 [34].

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Acknowledgements

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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  1. Instituto de Química-Física “Rocasolano” (CSIC), Serrano 119, Madrid, ES-28006, Spain

    Josep M. Oliva

  2. Institut de Ciència Molecular, Universitat de València, 22085, València, ES-46071, Spain

    Antonio Francés-Monerris & Daniel Roca-Sanjuán

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  1. Josep M. Oliva
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  1. Institute of Inorganic Chemistry of the Academy of Sciences of the Czech Republic, v.v.i., Husinec - Řež, Czech Republic

    Drahomír Hnyk

  2. Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama, USA

    Michael McKee

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Oliva, J.M., Francés-Monerris, A., Roca-Sanjuán, D. (2015). Quantum Chemistry of Excited States in Polyhedral Boranes. In: Hnyk, D., McKee, M. (eds) Boron. Challenges and Advances in Computational Chemistry and Physics, vol 20. Springer, Cham. https://doi.org/10.1007/978-3-319-22282-0_4

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