Navini, Nasim YousefpourShojaei, S. H. RezaUyaver, Şahin2021-12-242021-12-242020Navini, N. Y., Shojaei, S. R., & Uyaver, S. (2021, March). An ab initio and DFT study of structure and conformers of glycerol. In AIP Conference Proceedings (Vol. 2334, No. 1, p. 070005). AIP Publishing LLC.0094-243Xhttps://hdl.handle.net/20.500.12846/611In this paper, the effect of the simultaneous rotation of two different groups, hydroxyl (OH) and hydroxymethyl (CH2OH) groups, on the basic properties of Glycerol are comprehensively studied. Relative energies are reported at the HF/aug-cc-pVDZ, b3lyp/ aug-cc-pVDZ levels with corrections for zero-point vibrational energies. Structural parameters, Electric Dipole Moment and HOMO-LUMO energy gap of the identified conformers are also tabled. An inverse correlation between the relative energy and HOMO-LUMO energy gap is seen.eninfo:eu-repo/semantics/openAccessGlycerolB3lypHFDipole MomentHOMOLUMOGliserolDipol MomentiConference Object233410.1063/5.0045853N/AN/AWOS:0006642014000732-s2.0-85102284784