Publication record
Electronic circular dichroism of disulphide bridge: Ab initio quantum-chemical calculations
| Title | Electronic circular dichroism of disulphide bridge: Ab initio quantum-chemical calculations |
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| Authors | W. Skomorowski, M. Pecul, P. Sałek and T. Helgaker |
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| Citation | J. Chem. Phys. 127, 085102 |
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| Doi: | |
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| Year | 2008 |
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| Field | Molecular electronics and photonics |
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| Section | Response theory |
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| Sub-section | General response theory |
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| Keywords | dichroism |
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| Abstract | Electronic circular dichroism ECD parameters of the disulphide
chromophore have been calculated for dihydrogen disulphide, dimethyl
disulphide, and cystine using density-functional theory,
coupled-cluster theory, and multiconfigurational self-consistent field
theory. The objective is twofold: first, to examine the performance of
the Coulomb-attenuated CAM-B3LYP functional for the calculation of ECD
spectra; second, to investigate the dependence of the ECD parameters
on the OF conformation around the disulphide bridge. The CAM-B3LYP
functional improves considerably on the B3LYP functional, giving
results comparable to CCSD theory and to MCSCF theory in an
extended active space. The conformational dependence of the ECD
parameters does not change much upon substitution, which is
promising for the application of ECD in structural investigations
of proteins containing disulphide bridges. |
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