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

利用高分辨同步辐射衍射研究氨苄青霉素三水合物的电荷密度分布：密度泛函理论和多极模型之间的相关性

作　　者：C. Anzline S. lsrael R. Niranjana Devi R. A. J, R.Sheeba P. Richard Rajkumar C. Anzline;S. lsrael;R. Niranjana Devi;R. A. J, R.Sheeba;P. Richard Rajkumar(Research and Postgradu-ate Department of Physics, The American college, Madurai-625 002, Tamil Nadu, India;Mother Teresa Women's University, Kodaikanal-624 102, Tamil Nadu, India;Research and Post- graduate Department of Physics, Madura College, Madurai-625 001, Tamil Nadu, India)

机构地区：[1]Research and Postgraduate Department of Physics, The American college, Madurai 625002, Tamil Nadu, India [2]Mother Teresa Women＇s University, Kodaikanal 624102, Tamil Nadu, India [3]Research and Postgraduate Department of Physics, Madura College, Madurai 625001, Tamil IVadu, India

出　　处：《Chinese Journal of Chemical Physics》2017年第1期50-62,I0001,共14页化学物理学报（英文）

摘　　要：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 treat- ment 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.

关 键 词：Charge density Multipole analysis Density functional theory Electrophilicity index 

分 类 号：O[理学]