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

Abstract

Spectrometry is combined with first-principles simulations of solvated Cu 2+complexes to elucidate the roles of ligand coordination, d-orbital fine structure, complex geometry, and solvation environment in determining optical absorption profiles.

Authors:
 [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
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1234585
Report Number(s):
LLNL-JRNL-668007
Journal ID: ISSN 1463-9076; PPCPFQ
Grant/Contract Number:  
AC52-07NA27344
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print); Journal Volume: 17; Journal Issue: 29; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Qiu, S. Roger, Wood, Brandon C., Ehrmann, Paul R., Demos, Stavros G., Miller, Philip E., Schaffers, Kathleen I., Suratwala, Tayyab I., and Brow, Richard K.. Origins of optical absorption characteristics of Cu 2+ complexes in aqueous solutions. United States: N. p., 2015. Web. doi:10.1039/C5CP01688F.
Qiu, S. Roger, Wood, Brandon C., Ehrmann, Paul R., Demos, Stavros G., Miller, Philip E., Schaffers, Kathleen I., Suratwala, Tayyab I., & Brow, Richard K.. Origins of optical absorption characteristics of Cu 2+ complexes in aqueous solutions. United States. doi:10.1039/C5CP01688F.
Qiu, S. Roger, Wood, Brandon C., Ehrmann, Paul R., Demos, Stavros G., Miller, Philip E., Schaffers, Kathleen I., Suratwala, Tayyab I., and Brow, Richard K.. Thu . "Origins of optical absorption characteristics of Cu 2+ complexes in aqueous solutions". United States. doi:10.1039/C5CP01688F. https://www.osti.gov/servlets/purl/1234585.
@article{osti_1234585,
title = {Origins of optical absorption characteristics of Cu 2+ complexes in aqueous solutions},
author = {Qiu, S. Roger and Wood, Brandon C. and Ehrmann, Paul R. and Demos, Stavros G. and Miller, Philip E. and Schaffers, Kathleen I. and Suratwala, Tayyab I. and Brow, Richard K.},
abstractNote = {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.},
doi = {10.1039/C5CP01688F},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 29,
volume = 17,
place = {United States},
year = {Thu Jan 01 00:00:00 EST 2015},
month = {Thu Jan 01 00:00:00 EST 2015}
}

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Free Publicly Available Full Text
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Cited by: 2 works
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Works referenced in this record:

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Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
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NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
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