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High Resolution Synchrotron Diffraction Study on Charge Density Distribution of Ampicillin Trihydrate
C. Anzline,S. Israel,R. Niranjana Devi,R. A. J. R. Sheeba,P. Richard Rajkumar
Author NameAffiliationE-mail
C. Anzline Mother Teresa Women's University, Kodaikanal 624102, Tamil Nadu, India  
S. Israel Research and Postgraduate Department of Physics, The American college, Madurai 625002, Tamil Nadu, India israel.samuel@gmail.com 
R. Niranjana Devi Research and Postgraduate Department of Physics, The American college, Madurai 625002, Tamil Nadu, India  
R. A. J. R. Sheeba Research and Postgraduate Department of Physics, Madura College, Madurai 625001, Tamil Nadu, India  
P. Richard Rajkumar 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.
Key words:  Charge density  Multipole analysis  Density functional theory  Electrophilicity index
FundProject: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)).
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
C.Anzline,S.Israel,R.NiranjanaDevi,R.A.J.R.Sheeba,P.RichardRajkumar
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DOI:10.1063/1674-0068/30/cjcp1607143
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