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

采用密度泛函理论中的广义梯度近似(DFT/GGA)方法,在PW91/DNP水平上研究了10种吡唑联吡咯类化合物的结构、化学活性和前线轨道.结果表明:此类化合物的能隙Eg大部分都在3.50~4.20e V之间,其中在吡咯环3位取代三氟甲基,或是在吡咯环5位取代4-甲苯氧基,化合物的能隙变宽.通过比较还发现,吡唑联吡咯类化合物对水稻纹枯菌(Rhizoctonia solani bacteria)的杀菌活性比2,3-二取代喹唑啉-4(3H)-酮化合物和哌啶并噻吩并嘧啶酮衍生物对水稻纹枯菌的杀菌活性都差.

The stabilities, chemical activities and frontier orbitals of ten pyrrolpyrazole compounds are investigated by density functional theory（DFT） at the GGA/PW91/DNP level. The computational results show that the energy gap （ Es ） of frontier orbital compounds is between 3.50 - 4. 20 eV. The energy gaps of the 3 - （ trifluoromethyl ） 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 piperidinothienopyrimidinone 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 pyrrolpyrazole compounds have weak insecticidal activity on Rhizoctonia solani bacteria.