NDLI: Experimental and theoretical study of the cation binding properties of macrocyclic dehydrodibenzopyrido[15]annulenes.

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Experimental and theoretical study of the cation binding properties of macrocyclic dehydrodibenzopyrido[15]annulenes.

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Baranovic, Goran Gembarovski, Dubravka Zimmermann, Boris
Description	Country affiliation: Croatia Author Affiliation: Zimmermann B ( Division of Organic Chemistry and Biochemistry, R. Boskovic Institute, Bijenicka 54, 10001 Zagreb, Croatia.); Baranovic G ( Division of Organic Chemistry and Biochemistry, R. Boskovic Institute, Bijenicka 54, 10001 Zagreb, Croatia. Electronic address: baranovi@irb.hr.); Gembarovski D ( Galapagos Research Centre, Prilaz baruna Filipovica 29, 10000 Zagreb, Croatia.)
Abstract	The UV/Vis titration measurements, vibrational and NMR spectroscopy of isomeric dehydrodibenzopyrido[15]annulenes (DBPA) 1 and 2 clearly show that under proper conditions these macrocycles can achieve fast, quantitative and unselective binding of metal ions. The macrocycle 1 is an example of a hindered amine 2,6-bis(R)pyridine and its isomer 2 of a non-hindered amine 3,5-bis(R)pyridine. The protonation stoichiometry for both 1 and 2 was assumed to be DBPA:H(+)=1:1 and the formation constants logK=4.77±0.02 for 1, and logK=6.78±0.08 for 2 were obtained that well agree with those obtained under similar conditions for a macrocycle containing bipyridine units. The protonation of 2 gave the estimated stoichiometry of 2:H(+)=1:1 while the stoichiometric protonation of macrocycle 1 could not be achieved and the lower stability of the ion pair containing 1H(+) is most likely due to the inaccessibility of the nitrogen atom of 1 to the counterions and solvent molecules. The structures and electronic absorption spectra of 1 and 2, as well as the structures and spectra of 1H(+) and 2H(+), i.e. the species formed by protonation of the pyridine nitrogen, were calculated with the time-dependent DFT method with a B3LYP functional and a 6-31+G(d) basis set. The solvent effects were incorporated by means of the polarizable continuum model (PCM). The agreement of the calculated absorption data for the parent and protonated species with the observed spectra is rather satisfactory. Vibrational IR and Raman spectra of 1, 2, 1H(+) and 2H(+) in vacuo were calculated at the B3LYP/cc-pVTZ level of theory. Macrocycles 1 and 2, and their products protonated by trifluoromethanesulfonic acid (1HOTf and 2HOTf) were also characterized by temperature-dependent FTIR technique known as two dimensional IR correlation analysis. Quite large difference in degradation temperature between macrocycle 1 and 2 and their protonated complexes was measured, indicating that inclusion of proton leads to significant thermal stabilization of dehydroannulene ring.
ISSN	13861425
Volume Number	137
e-ISSN	18733557
Journal	Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Language	English
Publisher	Elsevier
Publisher Date	2015-02-25
Publisher Place	Great Britain (UK)
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Polycyclic Hydrocarbons, Aromatic Chemistry Binding Sites Cations Ions Kinetics Ligands Magnetic Resonance Spectroscopy Mesylates Metals Molecular Conformation Nitrogen Protein Binding Protons Solvents Spectrophotometry Spectrophotometry, Infrared Spectroscopy, Fourier Transform Infrared Spectrum Analysis, Raman Temperature Journal Article Research Support, Non-u.s. Gov't Discipline Spectroscopy
Content Type	Text
Resource Type	Article
Subject	Spectroscopy Atomic and Molecular Physics, and Optics Analytical Chemistry Instrumentation

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