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Ground state and el...
Ground state and electronic spectrum of Cu(II) and Cu(III) complexes of N,N '-1,2-phenylenebis-2-mercaptoacetamide
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Barone, G (författare)
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Silvestri, A (författare)
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- Roos, Björn (författare)
- Lund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH
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(creator_code:org_t)
- Royal Society of Chemistry (RSC), 2005
- 2005
- Engelska.
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Ingår i: Physical Chemistry Chemical Physics. - : Royal Society of Chemistry (RSC). - 1463-9084 .- 1463-9076. ; 7:10, s. 2126-2130
- Relaterad länk:
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http://dx.doi.org/10...
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https://lup.lub.lu.s...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
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