Ground state and electronic spectrum of Cu(II) and Cu(III) complexes of N,N '-1,2-phenylenebis-2-mercaptoacetamide
(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:
https://lup.lub.lu.se/record/152754
- author
- Barone, G ; Silvestri, A and Roos, Björn LU
- organization
- publishing date
- 2005
- 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
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
- id
- 47a8c128-17c6-4f73-a4c8-f5023e33a027 (old id 152754)
- date added to LUP
- 2016-04-01 15:59:45
- date last changed
- 2023-01-04 20:38:36
@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}}, doi = {{10.1039/b501029b}}, volume = {{7}}, year = {{2005}}, }