HBO_2异构体的结构和相对稳定性

The Structures and Relative Stabilities of HBO2 Isomers

用abinitio方法在MP2/6-311++G(d,p)水平下优化得到了HBO2体系的若干异构体和过渡态,并在QCISD(t)/6-311++G(3df,2p)//MP2/6-311++G(d,p)水平下进行了单点能量校正.对计算结果的分析表明,无论是在热力学还是在动力学上,具有链状结构的HOBO异构体(E1)是势能面上最稳定的结构,并对E1的电子结构进行了分析;另一具有C2v对称性的HBO(O)结构的异构体(E2)的能量比E1高381.72kJ·mol-1,由于E2处于一个较深的势垒中,因此是比较稳定的,可以推断,在适合的实验中应该可以观察到异构体E2.

The structures of isomers and transition states of HBO2 system have been investigated using ab initio method at MP2/6-311 + +G(d, p) and QCISD(t)/6-311 + +G(3df, 2p)//MP2/6-311 + +G(d, p) (single-point) levels of theory. The calculated results show that the chain like HOBO isomer (E1) is kinetically and thermodynamically the most stable isomer. The electronic structure of isomer E1 has been explored. Isomer E2 has C-2v symmetry and HBO (O) structure is higher in energy than E1 by 381. 72 kJ.mol(-1). Because E2 is located in a deeper potential well, it is a stable isomer, and should be observed in experiments.