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• W2049027745 abstract "We present a theoretical study of a mixed adenine−thymine crystal complex of trans-a2 Pt(II) (a = CH3NH2) with Watson−Crick orientation of the bases, experimentally studied by Krizanovic et al. (J. Am. Chem. Soc. 1993, 115, 5538). Calculations are based on density functional theory with gradient-corrected exchange-correlation functionals. The results for the structural parameters compare well with X-ray data. The electronic structure near the gap exhibits the characteristic features of a square planar platinum(II) complex with π-acceptor ligands. Comparison with parallel calculations of the nonmetalated base pair helps clarify the role of the trans-a2 Pt(II) moiety." @default.
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• W2049027745 date "1996-01-01" @default.
• W2049027745 modified "2023-10-05" @default.
• W2049027745 title "Platinum-Modified Nucleobase Pairs in the Solid State: A Theoretical Study" @default.
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• W2049027745 doi "https://doi.org/10.1021/jp961738z" @default.
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