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采用密度泛函理论中的广义梯度近似(DFT/GGA)方法,在PW91/DNP水平上研究了七种哌啶并噻吩并嘧啶酮衍生物的结构,化学活性和前线轨道.结果表明:含有卤素化合物的前线轨道能隙(Eg)降低,7b,8b,9b的能隙比7a,8a,9a分别低0.053,0.063,0.010eV.含有卤素的化合物中,Eg越小,对水稻纹枯菌(Rhizoctonia solani bacteria)的抑制率越高,而不含卤素的化合物中,Eg越大,对苹果轮纹菌(Dothiorella gregaria bacteria)的抑制率越高.
The structures, chemical activities and frontier orbital of seven piperidothienopyrimidinones were studied at the PW91 / DNP level using the generalized gradient approximation (DFT / GGA) method in density functional theory The frontier orbital energy gap (Eg) of the compounds decreased, and the energy gap of 7b, 8b and 9b was lower than that of 7a, 8a and 9a by 0.053, 0.063 and 0.010eV, respectively. Among the halogen-containing compounds, Rhizoctonia solani bacteria, whereas the higher the Eg for the compounds containing no halogen, the higher the inhibition against Diriorella gregaria bacteria.