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Electronic absorption and fluorescence spectra of urocanic acid are studied in aqueous solution at different pH. The observed results are explained using molecular orbital geometry optimization calculations for the ground states of a number of tautomers of urocanic acid including those of its...
Ab initio calculations are performed at the HF/6-311G, HF/6-311G∗∗, HF/6-311++G∗∗, MP2/6-311G∗∗ and MP2/6-311++G∗∗ theoretical levels to obtain geometries, H-bond energies and vibrational properties for the symmetrical T-shaped structures of hydrogen-bonded complexes involving...
A Mössbauer spectroscopic study of the system iron(II) chloride + ascorbic acid dissolved in methanol, containing the iron(II)-ascorbate complex cation in equilibrium with chloride ions, revealed that when the methanolic solution was fixed as submicroscopic (nanosize) droplets in the cavities in...
The spectral characteristics of the so-called “rare” imine form of methylated nucleotide purine base adenine is investigated. A study is made of 1-methyladenine (1-mAde) having generally the three tautomeric forms: amine, imino-N9H, and imino-N7H. IR spectra of 1-mAde isolated in Ar matrix at...
Experimental gas-phase IR absorption intensities for water, ammonia, methane, ethene, ethyne, propyne, methyl fluoride, methyl chloride, methyl bromide, methyl iodide, formaldehyde, F 2 CO, Cl 2 CO, F 2 CS and Cl 2 CS are transformed into quantities termed effective bond charges ( δ k )...
Room temperature phosphorescence (RTP) lifetime measurements and spectra of different concentrations of Erythrosine B immobilized on anion exchangers and non-ionic resins have been employed to unveil mechanistic aspects of the RTP of immobilized Erythrosine B. The existence of a definite number...
The Raman and IR spectra of solid AsF 4 + (PtF 6 − salt) are reported. The geometry and harmonic vibrational frequencies of the cation AsF 4 + and of the isoelectronic GeF 4 are computed employing SCF computations at the correlated MP2(FC) level and density functional theory (DFT) at the...
The infrared and Raman spectra of monochlorogallane and its fully deuterated isotopomer are recorded and assigned on the basis of the dimeric structures. H 2 Ga( μ -Cl) 2 GaH 2 and D 2 Ga( μ -Cl) 2 GaD 2 , conforming to D 2 symmetry. The observed frequencies are corrected for anharmonicity and...
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