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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
作者姓名:C.Anzline  S.Israel  R.NiranjanaDevi  R.A.J.R.Shee  P.RichardRajkumar
作者单位:Mother Teresa Women''s University, Kodaikanal-624102, Tamil Nadu, India,Research and Postgraduate Department of Physics, The American college, Madurai-625002, Tamil Nadu, India,Research and Postgraduate Department of Physics, The American college, Madurai-625002, Tamil Nadu, India,Research and Postgraduate Department of Physics, Madura College, Madurai-625001, Tamil Nadu, India,Research and Postgraduate Department of Physics, The American college, Madurai-625002, Tamil Nadu, India
基金项目:The authors are grateful to the Principal and Secretary and the Head of PG Physics,Department of The American College,Madurai,India for their continued encouragement and support during the progress of this work.This work was supported by University Grants Commission,India in the form of Major Research Project (F.No.41-848/2012(SR)).
摘    要:实验研究了氨苄青霉素三水合物的电荷密度分布,并与用密度泛函理论的量子计算结果进行比较.计算了电荷导出性质,Mulliken原子电荷,偶极矩和分子静电势.另外用多极分析对实验总体参数的进行细化.用多极处理获得的结构因子构建了傅立叶图.同时讨论电荷分布的拓扑性质,分析了(3,-1)临界点的特性.

关 键 词:电荷密度  多极分析  密度泛函理论  亲电指数
收稿时间:2016/7/14 0:00:00
修稿时间:2016/10/1 0:00:00

High Resolution Synchrotron Diffraction Study on Charge Density Distribution of Ampicillin Trihydrate
C.Anzline,S.Israel,R.NiranjanaDevi,R.A.J.R.Shee,P.RichardRajkumar.High Resolution Synchrotron Diffraction Study on Charge Density Distribution of Ampicillin Trihydrate[J].Chinese Journal of Chemical Physics,2017,30(1):50-62.
Authors:C Anzline  S Israel  R Niranjana Devi  R A J R Sheeba and P Richard Rajkumar
Institution:Mother Teresa Women''s University, Kodaikanal 624102, Tamil Nadu, India,Research and Postgraduate Department of Physics, The American college, Madurai 625002, Tamil Nadu, India,Research and Postgraduate Department of Physics, The American college, Madurai 625002, Tamil Nadu, India,Research and Postgraduate Department of Physics, Madura College, Madurai 625001, Tamil Nadu, India and Research and Postgraduate Department of Physics, The American college, Madurai 625002, Tamil Nadu, India
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.
Keywords:Charge density  Multipole analysis  Density functional theory  Electrophilicity index
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