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

video

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

sound

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

Persian Version

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

View:

234
مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

Download:

163
مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

Cites:

1

Information Journal Paper

Title

THEORETICAL CALCULATIONS OF SOLVATION 12-CROWN-4 (12CN4) IN AQUEOUS SOLUTION AND ITS EXPERIMENTAL INTERACTION WITH NANO CUSO4

Pages

  142-158

Abstract

 Theoretical study of the electronic structure, and nonlinear optical properties (NLO) analysis of 12-CROWN-4 were done using Density Functional Theory (DFT) evaluations at the B3LYP/6-311G (d, p) level of theory. The optimized structure is nonlinear compound as indicated from the dihedral angles were presented. The calculated EHOMO and ELUMO energies of 12-CROWN-4 (12CN4) can be used to explain the charge transfer in 12-CROWN-4 (12CN4) and to calculated the global properties; the chemical hardness (h), softness (S) and electronegativity (χ). The NLO parameters: static dipole moment (m), polarizability (a), anisotropy polarizability (Da) and first order hyperpolarizability (btot) of the 12-CROWN-4 (12CN4) have been calculated at the same level of theory. The molecular electrostatic potential (MEP) and electrostatic potential (ESP) for the title molecule were investigated and analyzed. Also the electronic absorption spectra were measured in ethanol and water solvents and the assignment of the observed bands has been discussed by timedependent density functional theory (TD-DFT) calculations. The correspondences between calculated and experimental transitions energies are satisfactory. From the experimental conductance measurements, the association thermodynamic parameters (KA, ΔGA, ΔHA and DSA) and complex formation thermodynamic parameters (Kf, DGf, DHf and DSf) for nano-CuSO4 in presence of 12-CROWN-4 (12CN4) as chelating agent in 10% ethanol – water solvents at different temperatures (298.15, 303.15, 308.15 and 313.15K) were applied and calculated.

Cites

References

  • No record.

    • Cite

    APA: Copy

    ALI, LAILA I., ABDEL HALIM, SHIMAA, & GAMAL SANAD, SAMEH. (2017). THEORETICAL CALCULATIONS OF SOLVATION 12-CROWN-4 (12CN4) IN AQUEOUS SOLUTION AND ITS EXPERIMENTAL INTERACTION WITH NANO CUSO4. INTERNATIONAL JOURNAL OF NANO DIMENSION (IJND), 8(2), 142-158. SID. https://sid.ir/paper/322352/en

    Vancouver: Copy

    ALI LAILA I., ABDEL HALIM SHIMAA, GAMAL SANAD SAMEH. THEORETICAL CALCULATIONS OF SOLVATION 12-CROWN-4 (12CN4) IN AQUEOUS SOLUTION AND ITS EXPERIMENTAL INTERACTION WITH NANO CUSO4. INTERNATIONAL JOURNAL OF NANO DIMENSION (IJND)[Internet]. 2017;8(2):142-158. Available from: https://sid.ir/paper/322352/en

    IEEE: Copy

    LAILA I. ALI, SHIMAA ABDEL HALIM, and SAMEH GAMAL SANAD, “THEORETICAL CALCULATIONS OF SOLVATION 12-CROWN-4 (12CN4) IN AQUEOUS SOLUTION AND ITS EXPERIMENTAL INTERACTION WITH NANO CUSO4,” INTERNATIONAL JOURNAL OF NANO DIMENSION (IJND), vol. 8, no. 2, pp. 142–158, 2017, [Online]. Available: https://sid.ir/paper/322352/en

    Related Journal Papers

  • No record.

    • Related Seminar Papers

  • No record.

    • Related Plans

  • No record.

    • Recommended Workshops






    Move to top
    telegram sharing button
    whatsapp sharing button
    linkedin sharing button
    twitter sharing button
    email sharing button
    email sharing button
    email sharing button
    sharethis sharing button