期刊论文

中文

湖南农业大学学报(自然科学版)

1007-1032

2011

37

6

693-700

10.3724/SP.J.1238.2011.00693

湖南省自然科学基金项目（03JJY3017）；

本校为第一机构

选用具有晶体结构实测数据的2种新烟碱类化合物吡虫啉和吡虫啉的N3位甲基取代物分子构型为基点,采用多种方法/基组对其结构进行优化.通过比较AM1、RHF/6-31G、RHF/6-31 G(d)和B3LYP/6-31G、B3LYP/6-31 G(d)等方法/基组优化得到的优势构型参数与试验所测定的晶体结构数据,并结合单点能、红外光谱特征峰值和优化所耗CPU时间等多个因素进行分析,结果表明:AM1、RHF/6-31G和B3LYP/6-31G 3种方法/基组优化2种目标化合物的所需CPU时间较短,但优化效果较差；RHF/6-31G(d)和B3LYP/6-31G(d)方法/基组所得结果均与晶体构型十分吻合,其中B3LYP/6-31G(d)方法所得结果最接近试验值,且2种化合物优化所需CPU时间...

Geometry optimization was carried out on neonicotinoid based on the crystal structure and molecular configuration of imidacloprid and the methyl substituent at N3 position of imidacloprid using a variety of methods and basis sets. Comparing the structural parameters obtained from calculation with the crystal structure data via AM1,RHF/6-31G, RHF/6-31G （d） and B3LYP/6-31G, B3LYP/6-31G（d） combined with the single-point energy, infrared spectroscopy and optimized CPU time, the result showed： the optimized CPU time of AM1, RHF/6-31G and B3LYP/...