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Information Journal Paper

Title

THEORETICAL INVESTIGATION OF AZO DYES ADSORBED ON CELLULOSE FIBERS: 1. ELECTRONIC AND BONDING STRUCTURES

Pages

  985-999

Abstract

 Structural, bonding and electronic characteristics of complexes of ANTHRAQUINONE and 1-ARYLAZO-2-NAPHTOL dyes and CELLULOSE IB are studied using B3LYP density functional method with 6-31G** basis set based on the partially and fully optimized structures. Results reveal that for both partially and fully optimized complexes, there is a stabilizing attraction between dyes and cellulose surface. The hydrazone (Hy) tautomer in anionic state (Hy-SO3-) shows the strongest interaction with the cellulose surface. Natural bond orbital (NBO) and atoms-in-molecules (AIM) analyses have been carried out to study the nature of azo dyes-cellulose bonds in detail. According to NBO analysis, a remarkable charge transfer occurs between the –SO3-and -SO3H functional groups of the dye and the cellulose surface which can be regarded as the main source of the large dye–cellulose INTERACTION ENERGY. AIM analysis confirms the existence of hydrogen and van der Waals bonds between the azo dyes and cellulose. Furthermore, a very good agreement is observed between the number of hydrogen bonding sites and dye–cellulose interaction energies.

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    APA: Copy

    ZANJANCHI, FARZANEH, HADIPOUR, NASSER L., SABZYAN, HASSAN, & BEHESHTIAN, JAVAD. (). . , (), -. SID. https://sid.ir/paper/282887/en

    Vancouver: Copy

    ZANJANCHI FARZANEH, HADIPOUR NASSER L., SABZYAN HASSAN, BEHESHTIAN JAVAD. . [Internet]. ;():-. Available from: https://sid.ir/paper/282887/en

    IEEE: Copy

    FARZANEH ZANJANCHI, NASSER L. HADIPOUR, HASSAN SABZYAN, and JAVAD BEHESHTIAN, “,” , vol. , no. , pp. –, , [Online]. Available: https://sid.ir/paper/282887/en

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    مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources
    مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources
    مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources
    مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources
    مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources
    مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources
    مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources
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