Matrix-Isolation FTIR Studies and Theoretical Calculations of Hydrogen-Bonded Complexes of Imidazole. A Comparison between Experimental Results and Different Calculation Methods

Marlies K. Van Bael, Johan Smets, Kristien Schoone, +5

The Journal of Physical Chemistry A

Monomeric ImidazoleEngineeringHydrogen-bonded ComplexesVibrational ModesComputational Chemistry +17

Matrix-Isolation FT−IR Studies and Theoretical Calculations of Hydrogen-Bonded Complexes of Molecules Modeling Adenine Tautomers. 1. H-Bonding of Benzimidazoles with H₂O in Ar Matrices

Kristien Schoone, Johan Smets, Linda Houben, +3

The Journal of Physical Chemistry A

EngineeringVibrational ModesComputational ChemistryChemistrySpectra-structure Correlation +14

Correlations between ab initio and experimental data for isolated H-bonded complexes of water with nitrogen bases

Guido Maes, Johan Smets, Ludwik Adamowicz, +4

Journal of Molecular Structure

Nitrogen BasesChemical EngineeringEngineeringNatural SciencesChemical Bond +9

Correlations between experimental matrix-isolation FT-IR and DFT(B3LYP) calculated data for isolated 1:1 H-bonded complexes of water and pyridine or imidazole derivatives

Kristien Schoone, Johan Smets, Riet Ramaekers, +3

Journal of Molecular Structure

Imidazole DerivativesExperimental Matrix-isolation Ft-irCoordination ComplexHydrogen-bonded LiquidSpectra-structure Correlation +5

Multiple site proton affinities of methylated nucleic acid bases

Johan Smets, Linda Houben, Kristien Schoone, +2

Chemical Physics Letters

ChromatinNucleic Acid ChemistryBiochemistryNatural SciencesProton Transfer +5

Matrix-isolation FT-IR and ab initio 6–31 + + G∗∗ study of 1-CH3-adenine tautomerism

Kristien Schoone, Linda Houben, Johan Smets, +2

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy

Nucleic Acid ChemistryAldo-keto ReductaseBiochemistryInitio 6–31Matrix-isolation Ft-ir +5

Theoretical density functional and ab initio computational study of the tautomeric, vibrational and H-bond properties of 1,7-di-CH3-guanine: a comparison with FT-IR data from matrix isolation experiments

Johan Smets, Kristien Schoone, Riet Ramaekers, +2

Journal of Molecular Structure

Materials ScienceEngineeringNatural SciencesTheoretical Density FunctionalChemical Bond +7

Computational and matrix-isolation FT-IR study of the tautomeric and vibrational properties of methylated guanines

Kristien Schoone, Gregory E. Maes, Ludwik Adamowicz

Journal of Molecular Structure

EngineeringMatrix-isolation Ft-ir StudyNatural SciencesSpectra-structure CorrelationOrganic Chemistry +5

Combined matrix-isolation FT-IR and ab-initio 6-31++G∗∗ studies on tautomeric properties of nucleic acid bases and simpler model molecules

Linda Houben, Kristien Schoone, Johan Smets, +2

Journal of Molecular Structure

Nucleic Acid ChemistryNucleic Acid BasesBiochemistryMatrix-isolation Ft-irNatural Sciences +6

Matrix isolation infrared spectroscopic study of 4-Pyridinecarboxaldehyde and of its UV-induced photochemistry

Liesel Cluyts, Archna Sharma, Nihal Kuş, +2

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy

PhotochemistryBiochemistryNatural SciencesSpectroscopyInfrared Spectroscopy +7