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机构:Research and Postgraduate Department of Physics The American college Madurai 625002 Tamil Nadu India Mother Teresa Women's University Kodaikanal 624102 Tamil Nadu India Research and Postgraduate Department of Physics Madura College Madurai 625001 Tamil IVadu India
出 版 物:《Chinese Journal of Chemical Physics》 (化学物理学报(英文))
年 卷 期:2017年第30卷第1期
页 面:50-62,I0001页
核心收录:
学科分类:07[理学] 0703[理学-化学] 0702[理学-物理学]
基 金:supported by University Grants Commission India in the form of Major Research Project
主 题:Charge density Multipole analysis Density functional theory Electrophilicity index
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.