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.
CITATION STYLE
Oliva, J. M., Francés-Monerris, A., & Roca-Sanjuán, D. (2015). Quantum Chemistry of Excited States in Polyhedral Boranes. In Challenges and Advances in Computational Chemistry and Physics (Vol. 20, pp. 97–119). Springer. https://doi.org/10.1007/978-3-319-22282-0_4
Mendeley helps you to discover research relevant for your work.