用分子轨道理论计算方法对苯酚和苯甲醚分子离子分解反应的研究

Study of Decomposition Reaction of Phenol and Phenylmethylether Molecular Ion by Molecular Orbitals Theoretical Calculation

本文利用分子轨道理论计算方法研究苯酚和苯甲醚分子离子分解反应，计算了分解反应中的前体离子、碎片离子和碎片的电离电位和内能。这些理论计算采用了半经验量化方法AMI。（1）依据史蒂文森（STEVENSON）规则，正电荷应保留在电离电位较低的那一个碎片上。（2）各种反应比较，反应能较低的反应优先。对苯酚和苯甲醚分子离子分解反应的理论研究结果与质谱磁场／静电场联动扫描的实验结果一致。从理论上解释了苯酚和苯甲醚分子离子的质谱断裂规律。

The decomposition reaction of molecular ion of phenol and phenylmethylether had been stuied by molecular orbitals theory. The ionization potential and inner energy of ions and fragments which were produced in decomposition reaction were calculated. The theoretical calculation was performed with semiempirical quantum chemical method AMl. (1) According to the Stevenson law, the positive charge should be located at that fragment whose ionization energy is lower than others. (2) Comparing different reaction, the preferential reaction should he that one in which the reaction enegry is lower than others. In the decomposition processes of phenol and phenylmethylether, the results of theoretical study and results of experiment were identically. The experiment was performed by linked scan of magnetic field and electrostatic fiels of mass spectrometer. The initial fragmentation of phenol and phenymethylether molecular ion in mass spectrometer was interprelated.