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RESEARCH PRODUCT
Quantum Chemistry of Excited States in Polyhedral Boranes
Josep M. OlivaAntonio Francés-monerrisDaniel Roca-sanjuánsubject
chemistry.chemical_compoundIntersystem crossingchemistryComputational chemistryExcited stateBoranesOctadecaboraneElectronic structureConical intersectionTriplet stateBoraneMolecular physicsdescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2015-01-01 |