Molecular tethering or aggregation: is the existence of charge-transfer bands indicative of the formation of blue-box/tetrathiafulvalene inclusion complexes?

Autor:	Bartosz A. Grzybowski, Baudilio Tejerina, Chris M. Gothard
Rok vydání:	2011
Předmět:	Rotaxane Chemistry Tethering Stereochemistry Organic Chemistry Solid-state Molecular orbital theory General Chemistry Vis spectra Electronic structure Catalysis chemistry.chemical_compound Crystallography Spectroscopy Tetrathiafulvalene
Zdroj:	Chemistry (Weinheim an der Bergstrasse, Germany). 18(18)
ISSN:	1521-3765
Popis:	The interaction between tetrathiafulvalene and tetracation cyclobis(paraquat-p-phenylene) fragments-the key elements of many rotaxane systems-was investigated theoretically by using ab-initio second-order perturbation methods. In addition to the inclusion complex observed in the solid state, a thermodynamically stable "exterior" complex was identified. Calculation of the UV/Vis spectra for the inclusion and the exterior complexes indicated that the charge-transfer band that is often used to predict the formation of the inclusion complexes in solution is, in reality, due to the exterior mode of complexation. These results suggest that UV/Vis spectroscopy is not a reliable method for assigning the complexation modes in TTF:BB(4+) rotaxanes and related systems.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6e14d2a7375eafac8f089a0ebdf6ff91 https://pubmed.ncbi.nlm.nih.gov/22454368 Zobrazit plný text záznamu Plný text