The ground state structure and properties of erythritol in gas phase and in different solvents: A DFT / SC-IPCM approach

Abstract

Quantum mechanical study of the ground state structure and properties of erythritol was carried out in gas phase and in different solvents at the hybrid B3LYP DFT level with complete geometry optimization and varying basis sets [6-311G (d,p) and 6-311++G (d,p)] in order to provide detailed information of the model molecule in solvents of low, medium and high dielectric constant. It was found that the molecule is stabilized by solvation in all cases, the order of stability being water > DMSO > carbontetrachloride. The dipole moment was increased. The charge density on O-atoms were increased almost as per above order indicating that there are two types of O-H groups in the molecule in agreement with the reported experimental findings. Carbon skeleton were planar in water and DMSO by 6-311++G (d,p) basis set gave non planar structure in CCl4. The geometries in water and DMSO were in excellent agreement with the experiment. The calculated IR frequencies are well when compared with the experimental results. The HOMO-LUMO gap remained almost same on solvation. Key words: B3LYP DFT, GAUSSIAN, erythritol, charge distribution, gas phase.