Orthogonal Multipolar Interactions in Structural Chemistry and Biology

Paulini, Ralph; Müller, Klaus; Diederich, François

doi:10.1002/anie.200462213

Cited by 470 publications

(243 citation statements)

References 122 publications

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“…Regarding exciton quenching by polarons, two alternative processes shall be considered: FRET and CT. Other alternatives like multipolar interactions [21] were not considered. Diffusion of the exciton through the film prior to quenching must, however, be accounted for.…”

Section: Discussionmentioning

confidence: 99%

Photoluminescence quenching in films of conjugated polymers by electrochemical doping

et al. 2014

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An important loss mechanism in organic electroluminescent devices is exciton quenching by polarons. Gradual electrochemical doping of various conjugated polymer films enabled the determination of the doping density dependence of photoluminescence quenching. Electrochemical doping was achieved by contacting the film with a solid electrochemical gate and an injecting contact. A sharp reduction in photoluminescence was observed for doping densities between 10 18 and 10 19 cm −3 . The doping density dependence is quantitatively modeled by exciton diffusion in a homogeneous density of polarons followed by either Förster resonance energy transfer or charge transfer. Both mechanisms need to be considered to describe polaron-induced exciton quenching. Thus, to reduce exciton-polaron quenching in organic optoelectronic devices, both mechanisms must be prevented by reducing the exciton diffusion, the spectral overlap, the doping density, or a combination thereof.

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Section: Discussionmentioning

confidence: 99%

Photoluminescence quenching in films of conjugated polymers by electrochemical doping

et al. 2014

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“…The large number of -CF· · · HX-(where X = O, N, S) as well as -CF· · · HC-contacts found in the Cambridge Structural Database (CSD) point to the fact that it is favorable for the -CF dipole to engage in directional intermolecular interactions. 4 Furthermore, recently, synthetic work on trifluoroborates established H-bonding between the fluorines and the NH groups of a 1,3,5-trisubstituted 2,4,6-triethylbenzene scaffold. 5 An experimental approach to study the solvation of -CF groups in water is provided by two-dimensional infrared (2D-IR) spectroscopy, which is a powerful experimental technique that can reveal detailed information on the structure and dynamics of condensed-phase systems.…”

Section: Introductionmentioning

confidence: 99%

Solvation of fluoro-acetonitrile in water by 2D-IR spectroscopy: A combined experimental-computational study

Cazade

Tran

Bereau

et al. 2015

The Journal of Chemical Physics

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Solvation of fluoro-acetonitrile in water by 2D-IR spectroscopy: A combined experimental-computational study Pierre The solvent dynamics around fluorinated acetonitrile is characterized by 2-dimensional infrared spectroscopy and atomistic simulations. The lineshape of the linear infrared spectrum is better captured by semiempirical (density functional tight binding) mixed quantum mechanical/molecular mechanics simulations, whereas force field simulations with multipolar interactions yield lineshapes that are significantly too narrow. For the solvent dynamics, a relatively slow time scale of 2 ps is found from the experiments and supported by the mixed quantum mechanical/molecular mechanics simulations. With multipolar force fields fitted to the available thermodynamical data, the time scale is considerably faster-on the 0.5 ps time scale. The simulations provide evidence for a well established CF-HOH hydrogen bond (population of 25%) which is found from the radial distribution function g(r) from both, force field and quantum mechanics/molecular mechanics simulations. C 2015 AIP Publishing LLC. [http://dx

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“…[10][11][12][13] These forces are not restricted to synthetic systems; they have been shown to have biological importance in enzyme active sites and the self-assembly processes of biological molecules. [14][15][16][17][18] Greater understanding of host-guest interactions may inform the design of systems with enhanced guest binding selectivities and better control over encapsulated reactivity.…”

Section: Introductionmentioning

confidence: 99%

Structural Consequences of Anionic Host−Cationic Guest Interactions in a Supramolecular Assembly

et al. 2008

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The molecular structure of the spontaneously assembled supramolecular cluster [M4L6] n− has been explored with different metals (M = GaIII, FeIII, TiIV) and different encapsulated guests (NEt4 +, BnNMe3 +, Cp2Co+, Cp*2Co+) by X-ray crystallography. While the identity of the metal ions at the vertices of the M4L6 structure is found to have little effect on the assembly structure, encapsulated guests significantly distort the size and shape of the interior cavity of the assembly. Cations on the exterior of the assembly are found to interact with the assembly through either π−π, cation−π, or CH−π interactions. In some cases, the exterior guests interact with only one assembly, but cations with the ability to form multiple π−π interactions are able to interact with adjacent assemblies in the crystal lattice. The solvent accessible cavity of the assembly is modeled using the rolling probe method and found to range from 253−434 Å3, depending on the encapsulated guest. On the basis of the volume of the guest and the volume of the cavity, the packing coefficient for each host−guest complex is found to range from 0.47−0.67.

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Orthogonal Multipolar Interactions in Structural Chemistry and Biology

Cited by 470 publications

References 122 publications

Photoluminescence quenching in films of conjugated polymers by electrochemical doping

Photoluminescence quenching in films of conjugated polymers by electrochemical doping

Solvation of fluoro-acetonitrile in water by 2D-IR spectroscopy: A combined experimental-computational study

Structural Consequences of Anionic Host−Cationic Guest Interactions in a Supramolecular Assembly

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