摘要
为了正确理解氢桥键的本质,采用MP2/6-31++(D,P)方法对B2H6,B3H5和B4H6分子的结构进行了研究。比较了这3种分子中处于分子平面上下方的两个氢原子的距离变化引起的各原子带电情况的变化图和分子轨道图,结果显示,在某种程度上,B3H5和B4H6中分子平面上下方的两个氢原子具有类似B2H6分子中两个桥氢原子的性质,并在此基础上通过B2H6,B3H5和B4H6的分子轨道图得出了这3种分子中的氢桥键结构均可以看成π键电子云吸附两个带正电的质子构成的结论。
In order to get an accurate understanding of the hydrogen-bridge bond,the geometry of B2H6,B3H5 and B4H6 were obtained by MP2/6-31＋＋（D,P）method,and the net charge variation curves of the three molecules with variational distance between two hydrogens that lie above and bellow the molecule plane were compared.The results show that,in a certain degree,the two hydrogens that lie above and bellow the molecule plane in B3H5 and B4H6 moleculs have similar characteristics with the two bridge-hydrogens of B2H6 molecule,and the bridge-hydrogen bond of B2H6,B3H5 and B4H6 can be regarded as been formed by the insert of two proton within the electron cloud of π bond on the three molecules.
出处
《宿州学院学报》
2011年第5期27-29,共3页
Journal of Suzhou University
基金
阜阳师范学院自然科学项目"一维共轭分子体系二阶非线性光学性质的研究"(2010FSKJ04)
