Vibrational spectroscopy of the double complex salt Pd(NH₃)₄(ReO₄)₂, a bimetallic catalyst precursor

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• 作者：Simon T. Thompson^a ; H. Henry Lamb^a ; Bernard Delley^b ; Stefan Franzen^c ; ^{franzen@ncsu.edu}
• 关键词：FTIR ; Raman ; DMol3 ; Double complex salt ; Tetraamminepalladium (II) complex ; Perrhenate
• 刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
• 出版年：2017
• 出版时间：15 February 2017
• 年：2017
• 卷：173
• 期：Complete
• 页码：618-624
• 全文大小：924 K
• 卷排序：173

文摘

DMol3-calculated IR spectra agree with experiment in peak position, intensity. Calculated excited state energy surfaces of Raman modes correctly predict intensity. Weak interaction of ReO4− and [Pd(NH3)4]2 + suggested by absence of unique bands. Hydrogen bonding strength of [Pd(NH3)4]2 + counterions: ReO4−<NO3−<Cl−