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Information Journal Paper

Title

THE CATIONIC HALOCHROMISM OF PHENOLATE BETAINES: MOLECULAR DYNAMICS AND QUANTUM MECHANICS STUDIES

Pages

  995-1003

Abstract

 The CATIONIC HALOCHROMISM of phenolate betaines was reproduced with the aid of a simple theoretical model, by calculation of the longest wavelength transition energies of supermolecules obtained by positioning a cation Mn+at a variable distance from the oxygen atom of the dye. The theoretical results were compared with experimental data for three systems, Reichardt’s betaine 1, Brooker’s merocyanine 2 and the N-methyl-8-oxyquinolinium dye 3. The model was validated by MOLECULAR DYNAMICS SIMULATIONs of solutions of dye 3, in methanol and DMSO, in the presence of variable concentrations of Na+.

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    • Cite

    APA: Copy

    DOMINGUEZ, M., & CAROLI REZENDE, M.. (2010). THE CATIONIC HALOCHROMISM OF PHENOLATE BETAINES: MOLECULAR DYNAMICS AND QUANTUM MECHANICS STUDIES. JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS), 7(4), 995-1003. SID. https://sid.ir/paper/282503/en

    Vancouver: Copy

    DOMINGUEZ M., CAROLI REZENDE M.. THE CATIONIC HALOCHROMISM OF PHENOLATE BETAINES: MOLECULAR DYNAMICS AND QUANTUM MECHANICS STUDIES. JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS)[Internet]. 2010;7(4):995-1003. Available from: https://sid.ir/paper/282503/en

    IEEE: Copy

    M. DOMINGUEZ, and M. CAROLI REZENDE, “THE CATIONIC HALOCHROMISM OF PHENOLATE BETAINES: MOLECULAR DYNAMICS AND QUANTUM MECHANICS STUDIES,” JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS), vol. 7, no. 4, pp. 995–1003, 2010, [Online]. Available: https://sid.ir/paper/282503/en

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