Mechanisms of Dye Incorporation into Potassium Sulfate: Computational and Experimental Studies

Carter, Damien J.; Ogden, Mark I.; Rohl, Andrew L.

doi:10.1021/jp071177j

Cited by 8 publications

(5 citation statements)

References 32 publications

(54 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The DCF − and DCFH conformations were obtained ab initio . The docking energy was calculated with the following formula: E r e a c t i o n = E f − E i = false( E s t e p - p h t h a l a t e + D C F + E p h t h a l a t e false) f − false( E s t e p + E D C F false) i where E step is the total energy of either the relaxed straight or kinked step for the most stable (010) surface, E step-phthalate+DCF is the optimized total energy with a DCF docked in place of a KAP molecule, E phthalate − is the internal energy of the minimized isolated phthalate anion (for DCFH docking this parameter is set to zero; see Experimental Section), and E DCF is the internal energy of the optimized isolated DCF.…”

Section: Resultsmentioning

confidence: 99%

Role of Kinks in Dyeing Crystals: Confocal Luminescence Microscopy from Single Molecules to Square Centimeters

Bullard

Wustholz

Bott

et al. 2008

Crystal Growth & Design

View full text Add to dashboard Cite

Large (1 cm3) potassium hydrogen phthalate (KAP) crystals grown in the presence of the fluorescent dye 2′,7′-dichlorofluorescein (DCF) show patterns of luminescence characteristic of selective inter- and intrasectoral zoning. Despite this selectivity, the polarization dependence of the luminescence of single DCF molecules inside the crystals indicated broad orientational distributions consistent with nonspecific mixed crystal growth mechanisms ( Wustholz K. Kahr B. Reid P. J. Wustholz K. Kahr B. Reid P. J. J. Phys. Chem. B20051091635716362). In an effort to reconcile this apparent discrepancy, KAP crystals were grown from 10−9 to 10−4 M DCF solutions and examined using confocal luminescence and polarized absorption microscopies, where possible. Single molecules and molecular ensembles were investigated. The fluorescence excitation dichroism was strongly dependent on the concentration of DCF, suggesting that different mixed crystal growth mechanisms were at work at different guest concentrations. Hottenhuis et al. (J. Cryst. Growth19861989) had earlier established that certain trivalent cations bind preferentially to distinct kink sites of KAP. By blocking particular kink sites with Fe3+ or Ce3+ at high DCF-solution concentrations, the orientation of DCF in the crystals was modulated, thus establishing that the dye not only recognizes some propagating steps as opposed to others but also preferentially chooses between kinks propagating in opposing directions on the same step, evidence that kink selectivity plays a vital role in the dyeing of crystals.

show abstract

Section: Resultsmentioning

confidence: 99%

Role of Kinks in Dyeing Crystals: Confocal Luminescence Microscopy from Single Molecules to Square Centimeters

Bullard

Wustholz

Bott

et al. 2008

Crystal Growth & Design

View full text Add to dashboard Cite

show abstract

“…It is thought that the appearance of the new phosphorescence characteristic in this K 2 SO 4 as an organic compound-containing inorganic crystal originates in the intermolecular interaction between an organic molecule and inorganic host matrix. These crystals efficiently reduce the non-radiative decay of emission center by an inorganic-organic interaction [11] [12]. Figure 3 showed the phosphorescence spectrum of ABSA and crystal measured at different temperature.…”

Section: Resultsmentioning

confidence: 99%

Luminescent Characteristic of Organic Compound-Containing Inorganic Crystal at Room Temperature

Doki

Yokota²

2015

ACES

View full text Add to dashboard Cite

The luminescent functional crystal was produced by the organic guest molecules conformation control in the inorganic host crystal matrix. Inorganic host-organic guest crystals were successfully prepared and luminescence spectra were investigated. These crystals had a phosphorescent property in room temperature by 254 nm UV irradiation. In this system, the potassium sulfate host matrix was effectively inhibited the molecular vibration of organic guest molecules by interaction between K+ and π-electrons. In addition, control of the luminescence wavelength (both fluorescence and phosphorescence) was achieved by controlling the structure of organic molecules which were taken in anorganic compound-containing inorganic crystal. Specifically, theorganic compound-containing inorganic crystals with 2-aminobenzenesulfonic acid and 2-naptylamine-1-sulfonic acid as a guest had a phosphorescence band of 455 nm and 510 nm, respectively.

show abstract

“…A variety of computational investigations of the process of dyeing crystals have been undertaken by Rohl and coworkers 126,127 who evaluated by both force field and quantum chemical methods the viability of attachment of sulfonate aromatic molecules by substitution of sulfonates for sulfate ions in K 2 SO 4 . 128 Computations have been invaluable for evaluating all possible terminations of a given (hkl) face.…”

Section: Computationmentioning

confidence: 99%

Dyeing crystals since 2000

Kahr

Shtukenberg

2016

CrystEngComm

View full text Add to dashboard Cite

Mechanisms of Dye Incorporation into Potassium Sulfate: Computational and Experimental Studies

Cited by 8 publications

References 32 publications

Role of Kinks in Dyeing Crystals: Confocal Luminescence Microscopy from Single Molecules to Square Centimeters

Role of Kinks in Dyeing Crystals: Confocal Luminescence Microscopy from Single Molecules to Square Centimeters

Luminescent Characteristic of Organic Compound-Containing Inorganic Crystal at Room Temperature

Dyeing crystals since 2000

Contact Info

Product

Resources

About