Theoretical Study of Hydrogen Bond Formation in Trimethylene Glycol-Water Complex
Figure 4
Frontier orbitals (HOMO, LUMO energies is atomic unit) of (a) TMG monomer, (b) water monomer, (c) water dimer, (d) TMG dimer, (e) TMG + 1 water complex (TD), (f) TMG + 1 water complex (WD), and (g) TMG + 2 water complex by WB97XD/6-31++G(d,p) theory.
