A combined computational and experimental study in the framework of crystal optics enables us to rationalize the UV-visible absorption properties and the observed differences among the two polymorphs of [Re 2(μ-Cl) 2(CO) 6-(4,5-(Me 3Si) 2pyridazine)]. In one polymorph, several excitons are allowed originating from the main molecular electronic transition, in contrast to the other polymorph where H-like aggregation is found and only one blue-shifted exciton possesses a measurable oscillator strength. This very different electronic behavior for the two polymorphs is believed to be the key factor, which is responsible for the observed remarkable differences in the energy, polarization, and intensity of the optical bands. © 2011 American Chemical Society.
Tavazzi, S., Silvestri, L., Spearman, P., Borghesi, A., Mercandelli, P., Panigati, M., et al. (2012). The role of molecular packing on the absorption properties of the two polymorphs of [Re2Cl2(CO)64,5-(Me3Si)2pyridazine]. CRYSTAL GROWTH & DESIGN, 12(2), 742-749 [10.1021/cg201051g].
The role of molecular packing on the absorption properties of the two polymorphs of [Re2Cl2(CO)64,5-(Me3Si)2pyridazine]
TAVAZZI, SILVIA
;SPEARMAN, PETER;BORGHESI, ALESSANDRO;
2012
Abstract
A combined computational and experimental study in the framework of crystal optics enables us to rationalize the UV-visible absorption properties and the observed differences among the two polymorphs of [Re 2(μ-Cl) 2(CO) 6-(4,5-(Me 3Si) 2pyridazine)]. In one polymorph, several excitons are allowed originating from the main molecular electronic transition, in contrast to the other polymorph where H-like aggregation is found and only one blue-shifted exciton possesses a measurable oscillator strength. This very different electronic behavior for the two polymorphs is believed to be the key factor, which is responsible for the observed remarkable differences in the energy, polarization, and intensity of the optical bands. © 2011 American Chemical Society.
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