1,3-磷锗丙二烯及其相关分子的量子化学计算研究

Studies of Quantum Chemical Calculation on 1,3-Germaphosphaallene and Related Molecules

用量子化学从头计算(HF)和密度泛函理论(DFT)对1,3-磷锗丙二烯及其相关分子进行了研究.在6-311++G(d,p)和6-311++G(3df,2p)基组水平优化上计算了各标题物的平衡几何构型.结果表明:1,3-磷锗丙二烯及1,2,3-磷硅锗丙二烯为弯曲几何构型,负离子也为弯曲几何构型.另外,在B3LYP/6-311++G(d,p)水平上计算了各标题物的旋转势垒,定性估算了各标题物分子中Ge=C、Ge=Si、C=P、Si=P和Ge=P等双键的相对强度.

A ab inito（HF） and density function theory （DFT） study on 1, 3-germaphosphaallene and related molecules has been carried out. The molecular geometries of titled compounds is optimizated at RHF/6-311 ＋ ＋G（d,p）, RHF/6-311＋＋G（3df,2p）, B3LYP/6-311＋＋G（d,p） and B3LYP/6-311＋＋G（3df,2p） levels,and the calculations of rotation barrier are performed at B3LYP/6-311＋＋G（d, p） levels. The results of calculation show that molecules and anions have a trans-bent geometries. The strength of π bonds in titled compounds are predicted by calculated rotation barrier,