2.4. Density Functional Theory Calculation. Density functional theory (DFT) calculations were performed using the Gaussian 09 suite
of programs.¡¾12¡¿ Geometry optimization and harmonic vibrational frequency calculations were performed employing wB97xD functional
developed by Head-Gordon et al.¡¾13¡¿ with 6-311++G(2d, 2p) basis set.¡¾14¡¿ Effects of solvent water molecules were taken into consideration by the
polarizable continuum model (PCM),¡¾15¡¿ which is the default solvent reaction field calculation method in Gaussian 09. The vibrational
frequency calculations were undertaken to check the nature of transition states and the presence of a single imaginary frequency and
we observed one imaginary frequency associated with reaction coordinates.
²Î¿¼ÎÄÏ×£º
(13) Chai, J.-D.; Head-Gordon, M. Phys. Chem. Chem. Phys. 2008, 10,
6615−6620.
(14) Hehre, W. J.; Ditchfie, R.; Pople, J. A. J. Chem. Phys. 1972, 56,
2257−2261.
(15) Tomasi, J.; Mennucci, B.; Cammi, R. Chem. Rev. 2005, 105,
2999−3093


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