570394.fig.003a
(a)
570394.fig.003b
(b)
Figure 3: Calculated energy (kcal/mol) curve using WB97XD/6-31++G(d,p) for (a) a free bond of O–H (O12–H13) group of single TMG molecule (refer Figure 1(b)) and (b) hydrogen-bonded O–H (O12–H13) group of TMG + 1 water complex (TD) (refer Figure 2(b)).