[Na.sup.+], [Mg.sup.2+], and [Zn.sup.2+] binding to all tautomers of adenine, cytosine, and thymine and the eight most stable keto/enol tautomers of guanine: A correlated ab initio quantum chemical study

Article Abstract:

The interactions of adenine, cytosine, guanine, and thymine with [Na.sup.+], [Mg.sup.2+] and [Zn.sup.2+] cations are analyzed by using an approximate resolution of identity correlated second-order MP2 (RI-MP2) method with the TZVPP basis set. The results have shown that the interaction of [Na.sup.+], [Mg.sup.2+] and [Zn.sup.2+] cations with cytosine in the gas phase would not induce the change of the canonical form to the rare tautomeric form.

Quantum chemistry, Zinc compounds, Tautomers

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Interaction of the adenine-thymine Watson-Crick and adenine-adenine reverse-Hoogsteen DNA base pairs with hydrated group IIa (Mg2+, Ca2+, Sr2+, Ba2+) and IIb(Zn2+, Cd2+, Hg2+) metal cations: absence of the base pair stabilization by metal-induced polarization effects

Article Abstract:

A study was conducted to analyze the structures and energetics of complexes between the adenine-thymine Watson-Crick and adenine-adenine reverse-Hoogsteen base pairs and five water molecules. High-level quantum chemical methods were utilized to examine metal cations. The interaction energies were then computed with inclusion of the electron correlation using the full second-order Moeller-Plesset perturbational theory.

Research, DNA, Water, Molecular dynamics, Cations, Molecules, Nucleosides, Water analysis, Complex compounds, Coordination compounds

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Aromatic molecules in restricted geometrics: Pyrene excimer formation in an anchored bilayer

Article Abstract:

The solubilization and excimer formation of pyrene in a surfactant functionalized Mg-Al Layered Double Hydroxide (Mg-Al-LDH) is described. The motion of pyrene into the interior of the bilayer has created free space near the surfactant chain termini, which manifests in the disappearance of the methyl-rocking mode of the ordered end-chain conformer in the Raman spectra.

Aluminum Compounds, Raman spectroscopy

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