Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 18, Issue 10, Pages 7269-7277Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c6cp00234j
Keywords
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Funding
- Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO) Chemical Sciences (CW), Dutch Astrochemistry Network under VICI grant [724.011.002]
- NWO Physical Sciences (EW) [MP-264-14, SH-260-14]
- National Science Foundation [PIRE-0730072, CHE-1409420]
- NWO
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1409420] Funding Source: National Science Foundation
- Office Of The Director
- Office Of Internatl Science &Engineering [1357887] Funding Source: National Science Foundation
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The Watson-Crick structure of DNA is among the most well-known molecular structures of our time. However, alternative base-pairing motifs are also known to occur, often depending on base sequence, pH, or the presence of cations. Pairing of cytosine (C) bases induced by the sharing of a single proton (C-H+-C) may give rise to the so-called i-motif, which occurs primarily in expanded trinucleotide repeats and the telomeric region of DNA, particularly at low pH. At physiological pH, silver cations were recently found to stabilize C dimers in a C-Ag+-C structure analogous to the hemiprotonated C-dimer. Here we use infrared ion spectroscopy in combination with density functional theory calculations at the B3LYP/6-311G+(2df,2p) level to show that copper in the 1+ oxidation state induces an analogous formation of C-Cu+-C structures. In contrast to protons and these transition metal ions, alkali metal ions induce a different dimer structure, where each ligand coordinates the alkali metal ion in a bidentate fashion in which the N3 and O2 atoms of both cytosine ligands coordinate to the metal ion, sacrificing hydrogen-bonding interactions between the ligands for improved chelation of the metal cation.
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