Photo Response in Zinc Oxide Doped Alizarin Thin Film

Sreekala, C. O.; Balraju, P.; Deol, Y. S.; Pradeep, P.; Roy, M.S.; Predeep, P.; Prasanth, S.; Prasad, Amrita

doi:10.1063/1.2927558

Cited by 2 publications

(1 citation statement)

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“…In particular, its clinical and industrial applications (textile dyes, biolabeling, optical device manufacturing, etc.) are major topics of recent researches [1][2][3][4][5][6][7][8]. It is also a popular pH indicator with color changes related to the (de)protonation of the -OH group in the C2 position.…”

Section: Introductionmentioning

confidence: 99%

Performance of exchange–correlation functionals on describing ground state geometries and excitations of Alizarin Red S: Effect of complexation and degree of deprotonation

Fehér

Purgel

Joó

2014

Computational and Theoretical Chemistry

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Ground state optimizations and excited state calculations were performed to analyze the possible anionic forms of Alizarin Red S(ulphonated) and its ML 2 type metal complexes formed with palladium(II). Six functionals have been tested (B3LYP, M06-2X, M06, BH&HLYP, PBE0, LC-wPBE, and CAM-B3LYP) with two basis sets (6-311+g(d,p) and TZVP). The relative errors of these functionals in reproducing the experimental UV-Vis absorption wavelengths are reported for the energetically lowest lying isomers. It was found that the degree of deprotonation affects several functionals in a systematic way. M06 and CAM-B3LYP xc-functionals gave the best estimates according to the average relative errors.These two functionals were then used to explore the coordination mode (hydroxy-keto or catechol) of the palladium(II) complexes and the effect of (de)protonation.

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