# Platinum-Modified Nucleobase Pairs in the Solid State: A Theoretical Study

We present a theoretical study of a mixed adenine--thymine crystal complex of {\it trans}-$a_2$~Pt(II) ($a$=CH$_3$NH$_2$) with Watson--Crick orientation of the bases, experimentally studied by Krizanovic et al ({\it J. Am. Chem. Soc.}, {\bf 1993}, {\it 113}, 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 $\pi$-acceptor ligands. Comparison with parallel calculations of the non-metalated base pair helps understand the role of the {\it trans}-$a_2$~Pt(II) moiety.

By: Paolo Carloni and Wanda Andreoni

Published in: Journal of Physical Chemistry, volume 100, (no 45), pages 7797-800 in 1996

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