间苯二酚-甲醛气凝胶单体分子结构研究

本文用B3LYP密度泛函方法,在6- 311G、6-311++G、6-311G* *和6-311++G* *基组水平上,全空间优化了间苯二酚和甲醛单体分子的几何结构,得到间苯二酚和甲醛分子稳定结构均为平面构型,在不同基组下计算的结果表明极化函数对间苯二酚分子结构有明显影响,而扩散函数对其影响不大;并在此基础上全空间优化了单元/二元羟甲基间苯二酚的平衡构型,得到单元/二元羟甲基间苯二酚单体各分别存在四种异构体,计算了间苯二酚和羟甲基间苯二酚的电荷分布,分析了亚稳态向最稳态过渡的趋势.

The study for geometry structure of resorcinol-formaldehyde aerogels monomers

Using Gaussian98 program,the equilibrium geometrical molecule structures of resorcinol and formaldehyde are obtained with B3LYP methods and 6-311G, 6-311 G, 6-311G~(**) and 6-311 G~(**) basis sets. The results show that resorcinol and formaldehyde are plane structure; On different basis sets ,the polarization functions ,rather than diffuse functions, are important for the geometrical structure of resorcinol .Then optimized four structures of single and multi-methyol resorcinol. At same time, the charge distributions of resorcinol and resorcinol-formaldehyde are calculated, and the direction of transform from metastability to stability is primary investigated.