Quantum chemistry calculations have been applied in order to explore the interaction of alkali metals with oxo groups of uracil. The optimised geometries, harmonic vibrational frequencies and the energies of uracil, metalated uracil, monohydrated uracil and monohydrated metalated uracil have been calculated. The calculations show that interaction of metals with uracil through O3 (UO3) is stronger than the interaction of metals with O1 (UO1). The presence of water stabilises the UO1, UO3 structures. In mono-hydrated uracil the stability of UO3W rather than UO1W is more than for non hydrated spices. Calculations show that after monohydration, the frequency shift of the stretching vibrations of N6-H is related to the atomic number of the metal.
SponerJ., SponerJ. E., GorbL., LeszczynskiJ., and LippertB., J. Phys. Chem A., 1999, 103, 11406.
16.
ClarkeM.J., J. Am. Chem. Soc., 1978, 100, 5068 and references there in.
17.
LippertB., and SchollhornH., J. Am. Chem., Soc., 1986, 108, 6616.
18.
(a) PichierriF., HoithenrichF., ZangrandoE., LippertB., and RandaccioL., J. Biol. Inorg. Chem., 1996, 1, 439.
19.
MullerJ., ZangrndoE., PahlkeN., FreisingerE., RandaccioL., and LippertB., Eur. J. Chem., 1998, 4, 397.
20.
MullerJ., GlaheF., FreisingerE., and LippertB., Inorg. Chem., 1999, 38, 3160.
21.
LippardS.J., and BergJ. M., Principle of Bioinorganic Chemistry, University Science Books, Mill Valley, CA, 1994.
22.
KaimW., and SchwederskyB., Bioinorganic Chemistry: Inorganic elements in the Chemistry of Life; John Wiley & Sons: Chichester, 1994.
23.
LobewL.A., and ZakourA. R., In Nucleic Acid–Metal Ion Interactions; John Wiley & Sons, New York, 1980, pp. 115–144.
24.
JeanY.C., GaoY. G., and WangA. H., J. Biochem., 1993, 32, 381.
25.
Gaussian 98, Revision A.6, FrischM.J., TrucksG.W., SchlegelB.H., ScuseriaG.E., RobbM.A., CheesemanJ.R., ZakrzewskiV.G., MontgomeryJ.A., StratmannR.E., BurantJ.C., DapprichS., MillamJ.M., DanielsA. D., KudinK. N., StrainM. C., FarkasO., TomasiJ., BaroneV., CossiM., CammiR., MennucciB., PomelliC., AdamoC., CliffordS., OchterskiJ., PeterssonG. A., AyalaP. Y., CuiQ., MorokumaK., MalickD. K., RabuckA. D., RaghavachariK., ForesmanJ. B., CioslowskiJ., OrtizJ. V., StefanovB. B., LiuG., LiashenkoA., PiskorzP., KomaromiI., GompertsR., MartinR. L., FoxD. J., KeithT., Al-LahamM. A., PengC. Y., NanayakkaraA., GonzalezC., ChallacombeM., GillP. M. W., JohnsonB., ChenW., WongM. W., AndresJ. L., GonzalezC., Head-GordonM., ReplogleE. S., and PopleJ. A., Gaussian, Inc., Pittsburgh PA, 1998.
26.
ClarkT., ChandrasekharJ., SpitznagelG. W., and SchlegerP. V. R.J. Comp. Chem., 1983, 4, 294.
27.
SchaeferA., HornH., and AhlrichsR.J. Chem. Phys., 1992, 93, 2571.
28.
HayP.J., and WadtW. R., J. Chem. Phys., 1985, 82, 270.
29.
HayP.J., and WadtW. R., J. Chem. Phys., 1985, 82, 284.
30.
HayP.J., and WadtW. R., J. Chem. Phys., 1985, 82, 299.
31.
CarpenterJ.E., and WeinholdF., J. Mol. Struct (THEOCHEM).1988, 169, 41.
32.
FosterJ.P., and WeinholdF., J. Am. Chem. Soc., 1980, 102, 7211.
33.
ReedA.E., and WeinholdF., J. Chem. Phys., 1983, 78, 4066.
34.
ReedA.E., CurtissL. A., and WeinholdF.Chem. Rev., 1988, 88, 899.
35.
ReddA.E., WeinstockR. B., and WeinholdF., J. Chem. Phys., 1985, 83, 735.
36.
AlkortaI., RozasI., ElegueroJ., J. Mol. Struct (THEOCHEM).2001, 537, 139.
37.
HuheeyJ.E., KeiterE. A., and KeiterR. L., Inorganic Chemistry, Principles of structure and Reactivity, 4th edn, Harpar and Row, New York, 1994 pp 348–350, 518-519.
