摘要
采用密度泛函理论的B3LYP和PBE1PBE方法,对La^(0/1+/3+)与B_3O_3H_3的相互作用进行了研究。结果表明:B_3O_3H_3和La^(0/1+/3+)均可以形成稳定的复合物,并且La^(3+)-B_3O_3H_3的相互作用能最大,La+-B_3O_3H_3的相互作用能次之,La-B_3O_3H_3的相互作用能最小。自然振动理论(NRT)和自然键轨道(NBO)计算结果表明:B_3O_3H_3和La^(0/1+/3+)间的相互作用主要是共价键作用。由于La^(0/1+/3+)和B_3O_3H_3的相互作用,使得复合物中B-O键的wiberg键级相对于B_3O_3H_3中的减小了。在红外吸收光谱中,La^(0/1+/3+)-B_3O_3H_3复合物中B-H和B-O键的伸缩振动频率向低波数方向移动,即发生了红移。
The structure and properties of La0/1＋/3＋- B3O3H3 complexes were studied based on the density functional theory （DFF） with B3LYP and PBE1PBE method. The results showed that B3O3H3 and La0/1＋/3＋ could form stable complexes. The binding energy of La3＋ -B3O3H3 is greater than La1＋ -B3O3H3 and La- B3O3H3. The natural vibration theory （NRT） and natural bond orbital （NBO） calculations indicated that the interaction of B3O3H3 with La0/1＋/3＋ was mainly covalent. Due to the interaction of La0/1＋/3＋ and B3O3H3 ,the wiberg of B - O decreased compared to B - O in B3O3H3. In IR spectra,the vibration frequency of B - H and B - O in La0/1＋/3＋- B3O3H3 complexes shifted to lower wave - numbers, that is red shift occurred.
出处
《山东化工》
CAS
2016年第17期4-6,共3页
Shandong Chemical Industry
基金
国家级大学生创新训练计划(201510449038)
滨州学院科研基金项目(2014BZXYG07)
