原子与分子物理学报2018，Vol.35Issue(1)：7-12,6.DOI:10.3969/j.issn.1000-0364.2018.01.002
吡唑联吡咯类化合物结构和活性的密度泛函理论研究
Density functional theory study of the structures and activityies for Pyrrolpyrazole compounds
摘要
Abstract
The stabilities,chemical activities and frontier orbitals of ten pyrrolpyrazole compounds are investiga-ted by density functional theory(DFT) at the GGA/PW91/DNP level. The computational results show that the energy gap(Eg) of frontier orbital compounds is between 3.50 ~4.20 eV. The energy gaps of the 3-(triflu-oromethyl) pyrrole and 5-(4-methylphenoxy) pyrrole are wider than those of other compounds. The compared results show that pyrrolpyrazole compounds,2,3-disubstituted quinazolin-4(3H) -one and piperidinothien-opyrimidinone showed control effects on Rhizoctonia solani bacteria. Moreover 2,3-disubstituted quinazolin-4 (3H) -one and piperidinothienopyrimidinone have some control effects on Rhizoctonia solani bacteria,but pyr-rolpyrazole compounds have weak insecticidal activity on Rhizoctonia solani bacteria.关键词
吡唑联吡咯类化合物/密度泛函理论/化学活性/前线轨道Key words
Pyrrolpyrazole compounds/Density functional theory/Chemical activity/Frontier orbital分类
化学化工引用本文复制引用
张福兰..吡唑联吡咯类化合物结构和活性的密度泛函理论研究[J].原子与分子物理学报,2018,35(1):7-12,6.基金项目
重庆市教委科学技术资助项目(KJ1601215) （KJ1601215）
"春晖计划"资助项目(Z2016177) （Z2016177）
