Advanced

Ground state and electronic spectrum of Cu(II) and Cu(III) complexes of N,N '-1,2-phenylenebis-2-mercaptoacetamide

Barone, G; Silvestri, A and Roos, Björn LU (2005) In Physical Chemistry Chemical Physics 7(10). p.2126-2130
Abstract
The electronic structure and the UV- vis spectrum of reduced and oxidized model systems of the N, N'- 1,2phenylenebis( 2- mercapto- 2- methylpropionamide) copper complex have been studied using a multiconfigurational quantum chemical method ( CASSCF/ CASPT2). The bonds between Cu and the two sulfur ligand atoms have a large covalent character in the oxidized Cu( (III)) form. As a result of the increased covalency, the effective charge on the Cu atom is actually smaller in the oxidized form. The electronic spectrum for both oxidation states of the complex is in agreement with the experiment for excitation energies and intensities showing that the theoretical description of the electronic structure is essentially correct. All bands that... (More)
The electronic structure and the UV- vis spectrum of reduced and oxidized model systems of the N, N'- 1,2phenylenebis( 2- mercapto- 2- methylpropionamide) copper complex have been studied using a multiconfigurational quantum chemical method ( CASSCF/ CASPT2). The bonds between Cu and the two sulfur ligand atoms have a large covalent character in the oxidized Cu( (III)) form. As a result of the increased covalency, the effective charge on the Cu atom is actually smaller in the oxidized form. The electronic spectrum for both oxidation states of the complex is in agreement with the experiment for excitation energies and intensities showing that the theoretical description of the electronic structure is essentially correct. All bands that involve excitations from either Cu or S localized orbitals to the empty or half empty CuS antibonding orbital have been characterized. (Less)
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Chemistry Chemical Physics
volume
7
issue
10
pages
2126 - 2130
publisher
Royal Society of Chemistry
external identifiers
  • wos:000228987700003
  • scopus:19844383964
ISSN
1463-9084
DOI
10.1039/b501029b
language
English
LU publication?
yes
id
47a8c128-17c6-4f73-a4c8-f5023e33a027 (old id 152754)
date added to LUP
2007-07-17 09:07:54
date last changed
2017-01-01 06:52:46
@article{47a8c128-17c6-4f73-a4c8-f5023e33a027,
  abstract     = {The electronic structure and the UV- vis spectrum of reduced and oxidized model systems of the N, N'- 1,2phenylenebis( 2- mercapto- 2- methylpropionamide) copper complex have been studied using a multiconfigurational quantum chemical method ( CASSCF/ CASPT2). The bonds between Cu and the two sulfur ligand atoms have a large covalent character in the oxidized Cu( (III)) form. As a result of the increased covalency, the effective charge on the Cu atom is actually smaller in the oxidized form. The electronic spectrum for both oxidation states of the complex is in agreement with the experiment for excitation energies and intensities showing that the theoretical description of the electronic structure is essentially correct. All bands that involve excitations from either Cu or S localized orbitals to the empty or half empty CuS antibonding orbital have been characterized.},
  author       = {Barone, G and Silvestri, A and Roos, Björn},
  issn         = {1463-9084},
  language     = {eng},
  number       = {10},
  pages        = {2126--2130},
  publisher    = {Royal Society of Chemistry},
  series       = {Physical Chemistry Chemical Physics},
  title        = {Ground state and electronic spectrum of Cu(II) and Cu(III) complexes of N,N '-1,2-phenylenebis-2-mercaptoacetamide},
  url          = {http://dx.doi.org/10.1039/b501029b},
  volume       = {7},
  year         = {2005},
}