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http://dx.doi.org/10.5012/jkcs.2009.53.3.244

Ab initio Calculation for Photochemistry of Psoralens  

Kim, Ja-Hong (Department of Chemistry Education, Choubuk National University)
Kwon, O-Hyung (Department of Chemistry Education, Choubuk National University)
Publication Information
Journal of the Korean Chemical Society / v.53, no.3, 2009 , pp. 244-256 More about this Journal
Abstract
The psoralen-pyrimidine base complexes resulting from interstrand cross-linking through $C_4$-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 ${\Delta}{G^{\circ}}$ 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; $C_{4-}$cycloaddition; 8-MOP< >Thy; Ps< >Cyt; Ps< >Thy; Ps< >Ps; Thy< >(3; 4)Ps(12; 13)< >Thy;
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