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Study of Coordination Characteristics of some Metal Complexes of 2-Thiouracil by Infrared Spectroscopy

Rosy P. J., Kalyanasundharam S., Santhanalakshmi K., Muthukumar S., Manivannan P.

International Letters of Chemistry, Physics and Astronomy

2015

Vol. 49

74--80

The infrared spectra of 2-Thiouracil (Thu) have been recorded in the region 4000-400 cm-1. The assignments of fundamental frequencies have been proposed on the basis of assignments in related molecules. Correlation of vibrational assignments with those of related molecules have been pointed out. The metal ion interactions of Thu with Cd (II), Hg (II), Cu (II), and Zn (II) bromides have been investigated by infrared spectroscopy. The results are consistent with the bonding of ligands through sulphur in all the complexes. The vibrational frequencies of metal complexes of 2-Thiouracil are correlated with the spectral data of other structurally related pyrimidine thione complexes.

Parametrization of 2-thiouracil and 4-thiouracil in CHARMM all-atom empirical force field

Sarzyńska J., Kuliński T.

Computational Methods in Science and Technology

2005

Vol. 11, nr 1

49-55

A new set of force field parameters complementing the CHARMM27 all atom empirical force field for nucleic acids was developed for 2-thiouracil and 4-thiouracil, two naturally modified RNA bases. The new parameters allow for molecular modeling and molecular dynamics simulations of RNA containing 2-thiouracil and 4-thiouracil.