Theoretical Study of Hydrogen Bond Formation in Trimethylene Glycol-Water Complex
Figure 2
Optimized structures using WB97XD/6-31++G(d,p) of (a) trimethylene glycol (TMG) + 1 water complex (WD), (b) trimethylene glycol (TMG) + 1 water complex (TD), (c) trimethylene glycol (TMG) + 2 water complex, (d) water dimer, and (e) trimethylene glycol dimer (colour legend: red = oxygen, black = carbon, and whitish grey = hydrogen, and black dotted line is hydrogen bond and hydrogen bond distance in Å).
