Abstract
The conformational aspects of the non-ionic creatine molecule were explored in the gas phase at B3LYP/6-31++G(d,p) level. Using the standard split-valence 6-311++G(d,p) basis set, MP2 and B3LYP level calculations were carried out to study the creatine conformers in view of their relative stabilities, predicted harmonic vibrational frequencies, HOMO–LUMO energy gaps, electrostatic potential (ESP) charges, rotational constants, dipole moments, as well as the number and type of intramolecular H-bond interactions existing in them. The relative stability order of the conformers seems to depend on the level of theory used; the vibrational frequencies calculated at B3LYP level are in better agreement with the experimental values compared to those obtained at MP2 level.
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