International Scholarly Research Notices / 2012 / Article / Fig 6

Research Article

Theoretical Study of Hydrogen Bond Formation in Trimethylene Glycol-Water Complex

Figure 6

Contour map of the electron density for (a) single TMG molecule, (b) water dimer, (c) TMG + 1 water complex (TD) by WB97XD/6-31++G(d,p) theory. Hydrogen bond critical points are indicated by filled square symbol, ■ (colour legend: red = oxygen, black = carbon and whitish grey = hydrogen).