Dye incorporation in polyphosphate gels: synthesis and theoretical calculations

Nero, Jordan Del; Galembeck, André; Silva, Sidicleia Bezerra Costa; Siva, José Augusto Pereira da

doi:10.1590/s1516-14392003000300006

Cited by 5 publications

(2 citation statements)

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“…Quantum Chemical Calculations. Molecular geometries were calculated by means of the semiempirical PM3 method . At first we calculated the optimized structure of a free CV, constrained to a D 3 symmetry.…”

Section: Methodsmentioning

confidence: 99%

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Ion Pairs of Crystal Violet in Sodium Bis(2-ethylhexyl)sulfosuccinate Reverse Micelles

et al. 2006

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The interfacial localization and the ion pair formation of the positively charged dye crystal violet (CV) in sodium bis(2-ethylhexyl)sulfosuccinate reverse micelles (AOT RMs) were studied by several structural and spectroscopic techniques and by quantum chemical calculations. The size and shape of the AOT RMs in the presence of CV were investigated by small-angle X-ray scattering, showing that CV does not significantly change the RM structure. CV localization as a function of the water to surfactant molar ratio (w(0)) was characterized by H(1) and (13)C NMR, indicating the close proximity of CV to the sulfosuccinate group of AOT at small and large w(0) values. These results were confirmed by calculation of magnetic shielding constants using the gauge-independent atomic orbital method with the HF/6-31G(d) basis set. Two different types of ion pairs between AOT and CV, i.e., contact ion pair (CIPs) and solvent-separated ion pair (SSIPs), were characterized by UV-vis spectroscopy and quantum chemical calculations using the semiempirical ZINDO-CI method. In nonpolar isotropic solvents CIPs are formed with an association constant (K(ASSOC)) of 2 x 10(4) mol(-1) L in isooctane and 750 mol(-1) L in chloroform. In AOT RMs at low w(0), CV-AOT CIPs are also formed. By increasing w(0), there is a sharp decrease in the CIP association free energy, and SSIPs are formed. (CV(+))(H(2)O)(AOT(-)) SSIPs are stable in the AOT RM up to the largest w(0) tested (w(0) = 33).

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Section: Methodsmentioning

confidence: 99%

“…Molecular geometries were calculated by means of the semiempirical PM3 method. 39 At first we calculated the optimized structure of a free CV, constrained to a D 3 symmetry. Next, we calculated the equilibrium location of a counterion, namely, chloride or AOT, initially positioned 4 Å above the central carbon in CV.…”

Section: Introductionmentioning

confidence: 99%