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

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

doi: 10.1063/1674-0068/30/cjcp1607143
  • Received Date: 2016-07-14
  • Rev Recd Date: 2016-10-01
  • 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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High Resolution Synchrotron Diffraction Study on Charge Density Distribution of Ampicillin Trihydrate

doi: 10.1063/1674-0068/30/cjcp1607143

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.

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
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