The organometallic dication 12+ has been constructed by combining the angular py-functionalized ligand N,N’-bis-(3- aminopyridine)-1,4,5,8-naphthalenetetracarboxydiimide (L) with [(p-cymene)RuCl] moieties. In 12+ two ligands L bridge two organometallic nodes. Repeated crystallization attempts of 12+ failed and then a combined DFT/VT-1HNMR/UV-Vis spectroscopy study has been performed to define the most plausible structure of the dication. These considers the two naphthalenediimide platforms unstacked, thus giving rise to a very open conformation where the two chloride and the two p-cymene ligands lye on the same side of the cationic cleft. The high fluxionality of 12+ evidenced by 1HNMR spectroscopy has been elucidated by a combined PES (Potential Energy Surface)/MD (Molecular Dynamic)/DFT-GIAO (Gauge Including Atomic Orbitals) study, thus furnishing a detailed description of the dynamic character of 12+.

Elucidation of the Structure and Fluxionality of a Dinuclear Organometallic Complex Reluctant to Crystallize: An Experimental and Theoretical Integrated Approach / Loffi, Cecilia; Rogolino, Dominga; Verdolino, Vincenzo; Pelagatti, Paolo. - In: CHEMISTRYSELECT. - ISSN 2365-6549. - 2:33(2017), pp. 10828-10834. [10.1002/slct.201702034]

Elucidation of the Structure and Fluxionality of a Dinuclear Organometallic Complex Reluctant to Crystallize: An Experimental and Theoretical Integrated Approach

Loffi, Cecilia
Investigation
;
Rogolino, Dominga
Writing – Review & Editing
;
Verdolino, Vincenzo
Investigation
;
Pelagatti, Paolo
Conceptualization
2017-01-01

Abstract

The organometallic dication 12+ has been constructed by combining the angular py-functionalized ligand N,N’-bis-(3- aminopyridine)-1,4,5,8-naphthalenetetracarboxydiimide (L) with [(p-cymene)RuCl] moieties. In 12+ two ligands L bridge two organometallic nodes. Repeated crystallization attempts of 12+ failed and then a combined DFT/VT-1HNMR/UV-Vis spectroscopy study has been performed to define the most plausible structure of the dication. These considers the two naphthalenediimide platforms unstacked, thus giving rise to a very open conformation where the two chloride and the two p-cymene ligands lye on the same side of the cationic cleft. The high fluxionality of 12+ evidenced by 1HNMR spectroscopy has been elucidated by a combined PES (Potential Energy Surface)/MD (Molecular Dynamic)/DFT-GIAO (Gauge Including Atomic Orbitals) study, thus furnishing a detailed description of the dynamic character of 12+.
2017
Elucidation of the Structure and Fluxionality of a Dinuclear Organometallic Complex Reluctant to Crystallize: An Experimental and Theoretical Integrated Approach / Loffi, Cecilia; Rogolino, Dominga; Verdolino, Vincenzo; Pelagatti, Paolo. - In: CHEMISTRYSELECT. - ISSN 2365-6549. - 2:33(2017), pp. 10828-10834. [10.1002/slct.201702034]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11381/2838111
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