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Volume 30 Issue 1
Feb.  2017
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C. Anzline, S. Israel, R. Niranjana Devi, R. A. J. R. Sheeba, P. Richard Rajkumar. High Resolution Synchrotron Diffraction Study on Charge Density Distribution of Ampicillin Trihydrate[J]. Chinese Journal of Chemical Physics , 2017, 30(1): 50-62. DOI: 10.1063/1674-0068/30/cjcp1607143
Citation: C. Anzline, S. Israel, R. Niranjana Devi, R. A. J. R. Sheeba, P. Richard Rajkumar. High Resolution Synchrotron Diffraction Study on Charge Density Distribution of Ampicillin Trihydrate[J]. Chinese Journal of Chemical Physics , 2017, 30(1): 50-62. DOI: 10.1063/1674-0068/30/cjcp1607143
shu

High Resolution Synchrotron Diffraction Study on Charge Density Distribution of Ampicillin Trihydrate

  • 1.

    Mother Teresa Women's University, Kodaikanal 624102, Tamil Nadu, India

  • 2.

    Research and Postgraduate Department of Physics, The American college, Madurai 625002, Tamil Nadu, India

  • 3.

    Research and Postgraduate Department of Physics, Madura College, Madurai 625001, Tamil Nadu, India

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  • Received Date: July 13, 2016
  • Revised Date: September 30, 2016
    Graphical Abstract
    • Abstract
  • Charge density distribution in ampicillin trihydrate was investigated experimentally. Results were compared with the quantum calculations using density functional theory. The charge derived properties including Mulliken atomic charges, dipole moment, and molecular electrostatic potential were calculated. The multipole analysis was done for the refinement of experimental population parameters. The structure factors obtained from multipole treatment were used for the construction of Fourier maps. Topological properties of the charge distribution were discussed and the characteristics of (3,-1) critical points were analyzed.
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    • References (61)
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