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Title: Origins of optical absorption characteristics of Cu 2+ complexes in aqueous solutions

Journal Article · · Physical Chemistry Chemical Physics. PCCP
DOI:https://doi.org/10.1039/C5CP01688F· OSTI ID:1234585
 [1];  [1];  [1];  [1];  [1];  [1];  [1];  [2]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  2. Missouri Univ. of Science and Technology, Rolla, MO (United States). Dept. of Materials Science & Engineering
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Spectrometry is combined with first-principles simulations of solvated Cu2+complexes to elucidate the roles of ligand coordination, d-orbital fine structure, complex geometry, and solvation environment in determining optical absorption profiles.

Research Organization:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Organization:
USDOE
Grant/Contract Number:
AC52-07NA27344
OSTI ID:
1234585
Report Number(s):
LLNL-JRNL-668007; PPCPFQ
Journal Information:
Physical Chemistry Chemical Physics. PCCP, Vol. 17, Issue 29; ISSN 1463-9076
Publisher:
Royal Society of ChemistryCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 17 works
Citation information provided by
Web of Science

References (32)

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Copper(II) complexes of Neb-colloostatin and of (P4A) analogue Stability Structure Apoptosis journal January 2015
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Spectral Characterization and Biological Studies on Mixed Ligand Complexes of Cr(III), Ni(II) and Cu(II) Derived from 3-Aminopyridine and Nitrite Ion journal January 2014
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Computational Study of Copper(II) Complexation and Hydrolysis in Aqueous Solutions Using Mixed Cluster/Continuum Models journal August 2009
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations journal September 2010
Coordinating properties of the amide bond. Stability and structure of metal ion complexes of peptides and related ligands journal August 1982
Density functional calculation of the electronic absorption spectrum of Cu+ and Ag+ aqua ions journal December 2004
Conformations, structural transitions and visible near-infrared absorption spectra of four-, five- and six-coordinated Cu( ii ) aqua complexes journal January 2009
Quantum Mechanical Continuum Solvation Models journal August 2005

Cited By (1)

Mechanistic Studies on the Role of [Cu II (CO 3 ) n ] 2−2 n as a Water Oxidation Catalyst: Carbonate as a Non-Innocent Ligand journal November 2017

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