Theoretical DFT study on glucose-6-phosphate

The results of extended molecular orbital calculations using density functional theory (DFT) approximation for β-d-6-phosphate (G6P) as well as for β-d-6-phosphate monosodium salt (G6P-Na) are shown. The structure parameters—bond lengths and angles—were determined at the B3LYP level of theory. The conformational analysis concerning the rotation about the C(5)–C(6) bond is also presented. The theoretically predicted fundamental harmonic frequencies of G6P are compared with experimentally obtained IR and Raman spectra of its monosodium salt.