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Issue 21, 2017
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The influence of substituents and the environment on the NMR shielding constants of supramolecular complexes based on A–T and A–U base pairs

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Abstract

In the present study, we have theoretically analyzed supramolecular complexes based on the Watson–Crick A–T and A–U base pairs using dispersion-corrected density functional theory (DFT). Hydrogen atoms H8 and/or H6 in the natural adenine and thymine/uracil bases were replaced, respectively, by substituents X8, Y6 = NH, NH2, NH3+ (N series), O, OH, OH2+ (O series), F, Cl or Br (halogen series). We examined the effect of the substituents on the hydrogen-bond lengths, strength and bonding mechanism, and the NMR shielding constants of the C2-adenine and C2-thymine/uracil atoms in the base pairs. The general belief in the literature that there is a direct connection between changes in the hydrogen-bond strength and the C2-adenine shielding constant is conclusively rejected by our computations.

Graphical abstract: The influence of substituents and the environment on the NMR shielding constants of supramolecular complexes based on A–T and A–U base pairs

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Article information


Submitted
18 Jan 2017
Accepted
20 Apr 2017
First published
25 Apr 2017

Phys. Chem. Chem. Phys., 2017,19, 13496-13502
Article type
Paper

The influence of substituents and the environment on the NMR shielding constants of supramolecular complexes based on A–T and A–U base pairs

A. C. Castro, M. Swart and C. F. Guerra, Phys. Chem. Chem. Phys., 2017, 19, 13496
DOI: 10.1039/C7CP00397H

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