Advances in Chemistry / 2014 / Article / Tab 2

Research Article

Structural Conformational Study of Eugenol Derivatives Using Semiempirical Methods

Table 2

Mulliken charges of the optimized structures of eugenol and eugenyl acetate.

CompoundStateMethodType charge

Eugenol TransitionAM1C1 0.065, C2 0.058, C3 −0.148, C4  −0.078, C5  −0.103, C6  −0.165, O7  −0.208, O8  −0.166,
C9 0.047, C10  −0.019, C11  −0.134, C12  −0.168.
PM3C1 0.063, C2 0.063, C3  −0.164, C4  −0.072, C5  −0.095, C6  −0.169, O7  −0.208, O8  −0.166,
C9 0.047, C10  −0.017, C11  −0.143, C12  −0.170.
IntermediateAM1C1 0.054, C2 0.058, C3  −0.170, C4  −0.067, C5  −0.124, C6  −0.185, O7  −0.230, O8  −0.187,
C9 0.079, C10  −0.096, C11  −0.156, C12  −0.224.
PM3C1 0.065, C2 0.058, C3  −0.147, C4  −0.078, C5  −0.095, C6  −0.169, O7  −0.208, O8  −0.166,
C9 0.047, C10  −0.019, C11  −0.134, C12  −0.168.

Eugenyl acetate TransitionAM1C1 0.057, C2 0.079, C3  −0.197, C4  −0.043, C5  −0.136, C6  −0.168, O7  −0.190, C8 0.306,
O9  −0.291, C10  −0.253, O11  −0.178, C12  −0.081, C13  −0.098, C14  −0.157, C15  −0.226.
PM3C1 0.042, C2 0.081, C3  −0.174, C4  −0.054, C5  −0.113, C6  −0.161, O7  −0.156, C8 0.351,
O9  −0.327, C10  −0.139, O11  −0.160, C12 0.046, C13  −0.020, C14  −0.145, C15  −0.166.