Role of Molecular Packing on the Absorption Properties of the Two Polymorphs of [Re2(渭-Cl)2(CO)6(4,5-(Me3Si)2pyridazine)]

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• 作者：Silvia Tavazzi ; Leonardo Silvestri ; Peter Spearman ; Alessandro Borghesi ; Pierluigi Mercandelli ; Monica Panigati ; Giuseppe D鈥橝lfonso ; Angelo Sironi ; Luisa De Cola
• 刊名：Crystal Growth & Design
• 出版年：2012
• 出版时间：February 1, 2012
• 年：2012
• 卷：12
• 期：2
• 页码：742-749
• 全文大小：414K
• 年卷期：v.12,no.2(February 1, 2012)
• ISSN：1528-7505

文摘

A combined computational and experimental study in the framework of crystal optics enables us to rationalize the UV鈥搗isible absorption properties and the observed differences among the two polymorphs of [Re₂(渭-Cl)₂(CO)₆(4,5-(Me₃Si)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.