How many conformers of the methyl dihydrogen phosphate molecule exist? Detailed quantum-mechanical investigation
Keywords:
conformational analysis, phosphate group, DNA, ab initio calculations, basis setAbstract
With the calculus quantum-mechanics methods all possible stable conformations of methyl dihydrogen phosphate (MDP) molecule have been obtained and characterized. The molecule under investigation can serve as a physical model of the nucleic acids phosphate group. As many as four pairs of mirrorsymmetrical conformers are revealed with the relative gas-phase Gibbs energies lying between 0 and 1,3 kcal/mole. The basis set dependence of the electron energies obtained with the 2-nd order Moller-Plesset perturbation theory (MP2) method is analyzed and the stress is made on the importance of inclusion of the high angular momentum functions into the basis set. The geometries of five out of eight isolated MDP molecule conformers are found to be similar to the DNA phosphate group geometry in A, B or Z forms.
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