倍半萜三醇的两种异构体的量子化学研究

A Quantum Chemistry Study of Two Sesquterpnoid Trialcohol Isomers

用量子化学半经验方法 (PM3) ,研究了倍半萜三醇的两种异构体 :Bullatantriol和 1β ,4β ,7α -三羟基桉烷的电子结构 ,得到了它们的平衡几何构型、谐振动频率、红外强度、净电荷分布、键能和总能量 .结果表明 :1β ,4β ,7α -三羟基桉烷的总能量均较低 。

The equilibrium geometries, harmonic vibrational frequencies,intensities, net charges, bonding energies and total energies of Bullatantriol and 1 β,4 β,7 α-trihydroxyeudesmane have been investigated at the PM3 level, in line with semi-empirical of molecular orbital theory. The results show that 1β,4β,7α-trihydroxyeudesmane is lower than Bullatantriol in the total energy. So 1β,4β,7α-trihydroxyeudesmane is more stable than Bullatantriol.