THE DFT CALCULATIONS ON THE ADSORPTION OF PHOSPHOR AMIDES ON FULLERENE C60

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SHAHIDI SAMIRA; SHARIATINIA ZAHRA; OROUJZADEH NASRIN

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Seminar: IRANIAN INORGANIC CHEMISTRY CONFERENCE
Year:2014 | Issue:16

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Title

THE DFT CALCULATIONS ON THE ADSORPTION OF PHOSPHOR AMIDES ON FULLERENE C60

Author(s)

SHAHIDI SAMIRA | SHARIATINIA ZAHRA | OROUJZADEH NASRIN | Issue Writer Certificate

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Abstract

NANOPARTICLES OCCUPY A UNIQUE POSITION IN DRUG DELIVERY TECHNOLOGY DUE TO THEIR ATTRACTIVE PROPERTIES. IN RECENT YEARS DELIVERY OF DRUGS INTO CELLS THROUGH FULLERENES AS CARRIERS HAS ATTAINED INCREASING ATTENTION [1-3]. THE GAUSSIAN SOFTWARE IN LINUX MEDIA AT DFT (B3LYP) LEVEL OF THEORY WITH 6-31G(D) STANDARD BASIS SET WAS USED TO PREDICT THE ADSORPTION OF PHOSPHOR AMIDES [NH(CH2)3O]P(O)[N(CH2)2X]2, WHERE X = CL (1) AND BR (2) ON THE FULLERENE C60 SURFACE. THE BINDING ENERGIES (DEBINDING) WERE CORRECTED FOR DISPERSION AND COURTERPOISE ENERGIES (GCP-D3). RESULTS REVEALED THAT THE GCP-D3-DEBINDING OF COMPOUND 1 (-2677.696 KCAL/MOL) IS MORE NEGATIVE THAN THAT OF COMPOUND 2 (-2641.863 KCAL/MOL). THE GCP-D3-DEBINDING OF COMPLEXES 1-C60 AND 2- C60 WERE MEASURED EQUAL TO -9.5080 AND -9.5504 KCAL/MOL, RESPECTIVELY, INDICATING A MORE STABLE FORM FOR 2-C60. THE DIPOLE MOMENTS OF 1 (5.2360 DEBYE) AND 2 (5.1332 DEBYE) ARE GREATER THAN THOSE OF 1-C60 (4.2774 DEBYE) AND 2-C60 (3.8562) OWING TO THE ADSORPTION OF POLAR PHOSPHOR AMIDE ON NON-POLAR C60 (0.0003 DEBYE). THE QTAIM ANALYSIS WAS PERFORMED AND REVEALED ELECTROSTATIC NATURE OF THE INTERACTION BETWEEN C60 CARBON ATOM AND THE OXYGEN ATOMS OF PHOSPHOR AMIDES.

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APA: Copy

SHAHIDI, SAMIRA, SHARIATINIA, ZAHRA, & OROUJZADEH, NASRIN. (2014). THE DFT CALCULATIONS ON THE ADSORPTION OF PHOSPHOR AMIDES ON FULLERENE C₆₀. IRANIAN INORGANIC CHEMISTRY CONFERENCE. SID. https://sid.ir/paper/913634/en

Vancouver: Copy

SHAHIDI SAMIRA, SHARIATINIA ZAHRA, OROUJZADEH NASRIN. THE DFT CALCULATIONS ON THE ADSORPTION OF PHOSPHOR AMIDES ON FULLERENE C₆₀. 2014. Available from: https://sid.ir/paper/913634/en

IEEE: Copy

SAMIRA SHAHIDI, ZAHRA SHARIATINIA, and NASRIN OROUJZADEH, “THE DFT CALCULATIONS ON THE ADSORPTION OF PHOSPHOR AMIDES ON FULLERENE C₆₀,” presented at the IRANIAN INORGANIC CHEMISTRY CONFERENCE. 2014, [Online]. Available: https://sid.ir/paper/913634/en

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