International Scholarly Research Notices / 2012 / Article / Tab 5

Research Article

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

Table 5

Calculated total electron density ( , ( )), total Laplacian electron density ( , ( )) for TMG molecule, water dimer, and TMG + 1 water (TD) complex at hydrogen bond critical point (HBCP) using WB97XD/6-31++G(d,p).

Systems

Single TMG0.02200.0701
Water dimer0.02280.0645
TMG + 1 water complex (TD)0.02910.0771