International Scholarly Research Notices / 2012 / Article / Tab 6

Research Article

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

Table 6

Calculated scaled vibrational frequency (cm−1), red shift (cm−1), IR intensity (km-mol−1) of O–H bond stretching for water molecule, and TMG molecule and TMG + n water complex ( ) using WB97XD/6-31++G(d,p) along with some experimental vibrational frequency (cm−1).

System O–H bond stretching for water moleculeO–H bond stretching for TMG molecule
Scaled freq.Red shiftIR intensityExp. vibrational frequencyScaled freq.Red shiftIR intensity

Water molecule38028.23756 [9]
TMG molecule3757144.43
TMG dimer3519238585.61
TMG + 1 water complex (TD)3797513.87366394717.93
TMG + 1 water complex (WD)37366695.973754380.39
TMG + 2 water complex3665137512.893766133.90