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Information Journal Paper

Title

GEOMETRIES AND STABILITIES OF L -ASCORBIC ACID DIMER AND ITS DERIVATIVES: A COMPUTATIONAL INVESTIGATION BY DENSITY FUNCTIONAL METHODS

Pages

  863-869

Abstract

 Geometries, relative stabilities, and HYDROGEN BONDs of L-ASCORBIC ACID (LAA) and D-ERYTHROASCORBATE (DEAA) DIMERs as well as their S- and Se-substituted isomers in gas phase and water solvent are studied using density functional method. Furthermore, the HYDROGEN BOND lengths in LAA and DEAA DIMERs are generally increased along with the binding dissociation energy of the DIMERs being decreased as apex O atoms in the five-membered C5 rings of LAA and DEAA DIMERs are substituted by S and Se atoms in gas phase and water solvent. Interestingly, one LAA DIMER and its S- or Se-substituted isomer with four HYDROGEN BONDs in gas and water solvent are the three-centers structures. In addition, the chemical bonding and charge distributions of all the DIMERs are discussed. A good agreement with available experimental results is reached.

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    APA: Copy

    YUAN, YANHONG, & ZHAO, RUN NING. (2014). GEOMETRIES AND STABILITIES OF L -ASCORBIC ACID DIMER AND ITS DERIVATIVES: A COMPUTATIONAL INVESTIGATION BY DENSITY FUNCTIONAL METHODS. JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS), 11(3), 863-869. SID. https://sid.ir/paper/282744/en

    Vancouver: Copy

    YUAN YANHONG, ZHAO RUN NING. GEOMETRIES AND STABILITIES OF L -ASCORBIC ACID DIMER AND ITS DERIVATIVES: A COMPUTATIONAL INVESTIGATION BY DENSITY FUNCTIONAL METHODS. JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS)[Internet]. 2014;11(3):863-869. Available from: https://sid.ir/paper/282744/en

    IEEE: Copy

    YANHONG YUAN, and RUN NING ZHAO, “GEOMETRIES AND STABILITIES OF L -ASCORBIC ACID DIMER AND ITS DERIVATIVES: A COMPUTATIONAL INVESTIGATION BY DENSITY FUNCTIONAL METHODS,” JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS), vol. 11, no. 3, pp. 863–869, 2014, [Online]. Available: https://sid.ir/paper/282744/en

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