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Information Journal Paper

Title

DECONTAMINATION OF DMMP BY ADSORPTION ON ZNO, A COMPUTATIONAL STUDY

Pages

  11-15

Keywords

DMMP (DIMETHYL METHYLPHOSPHONATE)Q2
ZNOQ2
DFTQ2
MP2Q2
AIMQ2

Abstract

 Ab initio calculations at the density functional theory (DFT) and the second-order Moller-Plesset perturbation theory levels with 6-31+G (d), 6-31G (d) basis sets for non-metal atoms and LANL2DZ for metal have been performed for the adsorption of dimethyl methylphosphonate (DMMP) on ZNO by Gaussisn 98 program. The calculated rotational constants by B3LYP/6-31G (d) are in more agreement with the experimental values. The type of interaction between the Zn from ZNO and phosphoryl group from DMMP is estimated by AIM analysis. The molecular adsorption occurs by van der waals interaction of Zn...O=P With one Hydrogen bonding, between CH3 groups and oxygen of zinc oxide.

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    • Cite

    APA: Copy

    NIKMARAM, F.R., NAJAFPOUR, J., & ASHRAFI SHAHRI, M.. (2012). DECONTAMINATION OF DMMP BY ADSORPTION ON ZNO, A COMPUTATIONAL STUDY. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, 9(1), 11-15. SID. https://sid.ir/paper/207668/en

    Vancouver: Copy

    NIKMARAM F.R., NAJAFPOUR J., ASHRAFI SHAHRI M.. DECONTAMINATION OF DMMP BY ADSORPTION ON ZNO, A COMPUTATIONAL STUDY. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY[Internet]. 2012;9(1):11-15. Available from: https://sid.ir/paper/207668/en

    IEEE: Copy

    F.R. NIKMARAM, J. NAJAFPOUR, and M. ASHRAFI SHAHRI, “DECONTAMINATION OF DMMP BY ADSORPTION ON ZNO, A COMPUTATIONAL STUDY,” JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, vol. 9, no. 1, pp. 11–15, 2012, [Online]. Available: https://sid.ir/paper/207668/en

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