XAFS study of copper(II) complexes with square planar and square pyramidal coordination geometries
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- 作者：A. Gaura ; abhijeetgaur9@gmail.com" class="auth_mail" title="E-mail the corresponding author ; abhijeet.gaur@kit.edu" class="auth_mail" title="E-mail the corresponding author ; W. Klysubunb ; N. Nitin Nairc ; B.D. Shrivastavac ; J. Prasadd ; K. Srivastavad
- 关键词：EXAFS ; XANES ; Ab-initio calculations ; Square planar ; Square pyramidal
- 刊名：Journal of Molecular Structure
- 出版年：2016
- 出版时间：15 August 2016
- 年：2016
- 卷：1118
- 期：Complete
- 页码：212-218
- 全文大小：1548 K
文摘
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XANES features of the standard compounds used to detect square planar and square pyramidal geometry in the Cu complexes.
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Using Ab initio calculations, variation of p-DOS is correlated to axial ligation for five and four coordinated centers.
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For complexes having known/unknown structures, EXAFS analysis was performed using paths from models of standard compounds.