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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21种2,3-二取代喹唑啉-4(3H)-酮化合物的结构、化学活性和前线轨道.结果表明:此类化合物的能隙E_g大部分都在3.50~3.60 e V之间,其中在喹唑啉环3位上取代甲氧基苄基,或是在8位上取代甲基,化合物的能隙降低,而且甲氧基在苄基的间位比对位降低得更厉害.通过比较还发现,2,3-二取代喹唑啉-4(3H)-酮化合物对水稻纹枯菌(Rhizoctonia solani bacteria)的杀菌活性与哌啶并噻吩并嘧啶酮衍生物对水稻纹枯菌的杀菌活性相当,而哌啶并噻吩并嘧啶酮衍生物比2,3-二取代喹唑啉-4(3H)-酮化合物对苹果轮纹病(Botryospuaeria gregaria bacteria)杀菌活性好.
The structures, chemical activities and chemical activities of 21 2,3-disubstituted quinazolin-4 (3H) -one compounds were studied at the PW91 / DNP level using the generalized gradient approximation (DFT / GGA) Frontier orbital.The results show that most of the energy gap E_g of these compounds are between 3.50 and 3.60 eV, in which the methoxybenzyl group is substituted at the 3-position of the quinazoline ring or the methyl group is substituted at the 8-position , The energy gap of the compound decreases, and the methoxy group has a more pronounced reduction in the meta-position of the benzyl group.Furthermore, it is found that the 2,3-disubstituted quinazolin-4 (3H) Bactericidal activity of Rhizoctonia solani bacteria is comparable to that of piperidothienopyrimidinone derivatives against R. solani, whereas the piperidothienopyrimidinone derivatives are more potent than 2,3-disubstituted quinazoline -4 (3H) -one compound has good bactericidal activity against Botryospuaeria gregaria bacteria.