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Ab initio Calculation for Photochemistry of Psoralens
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 Title & Authors
Ab initio Calculation for Photochemistry of Psoralens
Kim, Ja-Hong; Kwon, O-Hyung;
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 Abstract
The psoralen-pyrimidine base complexes resulting from interstrand cross-linking through -cycloaddition is studied by ab initio and DFT methods. The results indicate that in the case of the molecular complex formation between psoralens and pyrimidine base, the most probable photocycloadditions are 8-MOP< >Thy, Ps< >Cyt and Ps< >Thy. The geometries of photoadducts were optimized at the HF levels and were calculated. The photocycloadduct was inferred to be a C4-cycloaddition product with the stereochemistry of trans-syn 8-MOP< >Thy, trans-anti Ps(3, 4)< >Cyt, trans-anti Ps(12, 13)< >Cyt, trans-syn Ps(3, 4)< >Thy, trans-syn Ps(12, 13)< >Thy, trans-anti Ps(12, 13)< >Ps(12, 13), cis syn, cis anti Thy< >(3, 4)Ps(12, 13)< >Thy.
 Keywords
Ab initio;cycloaddition;8-MOP< >Thy;Ps< >Cyt; Ps< >Thy;Ps< >Ps;Thy< >(3;4)Ps(12;13)< >Thy;
 Language
Korean
 Cited by
1.
Ab initio Calculation for Photochemistry of Psoralen Derivatives,;;

Bulletin of the Korean Chemical Society, 2011. vol.32. 7, pp.2169-2170 crossref(new window)
1.
Ab initio Calculation for Photochemistry of Psoralen Derivatives, Bulletin of the Korean Chemical Society, 2011, 32, 7, 2169  crossref(new windwow)
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