中文摘要：

用DFT-B3LYP方法，在基组6-31G水平下，对34种N-取代苯基-苯并噻（噁）唑酮-3-甲酰胺类化合物分子进行几何及电子结构全优化，将ELUMO（最低空轨道能），EHOMo（最高占据轨道能），ENLUMO（次最低轨道能），ENHOMo（次最高占据轨道能），△E1（=ELUMO-EHOMO），aE2（=ENLuMo-ENHoMo），Qz（分子中原子的净电荷），μ（偶极矩），Ev（零点振动能），以热力学能），Cv（比热容），品（熵）和前沿分子轨道组成及其电子密度等参数被选作量子化学描述符Lc）。通过最佳变量子集回归建立15种上述化合物对蚕豆蚜和棉红蜘蛛等杀虫活性（Sj：Sa，Su）的QSAR模型。蚕豆蚜的S模型的相关系数（R^2）和逐一剔除法交叉验证系数Rcv2依次为0．897和0．858，棉红蜘蛛乳模型的相应参数为0．858和0．757。经Radj^2，F，Rev^2，VIF和FIT等检验，上述模型具有较强的稳健性和预测能力。根据模型可知，这些化合物杀虫机理包含2点：一是与生物体内大分子之间的电子转移反应，以△E1和ENLUMO来描述；二是氢键，用QN2表述。其中，ENLUMO与杀虫活性正相关，而△E1和≤QN2升高，昌下降。设计与预测19种新颖化合物的杀虫活性，其中2种化合物的杀虫活性均超过100％（质量浓度为500mg／am3）。所建模型可为实验工作者合成新型高效N-取代苯基．苯并噻（嗯）唑酮-3-甲酰胺类化合物提供理论参考。

英文摘要：

The density functional theory （DFT）/B3LYP method, with the basic set 6-31 G, was employed to calculate the molecular geometries and electronic structures of 34 N-arylaminocarbonyl-2-benzothiazolinone/benzoxazolone compounds. ELUMO, EHOMO, ENLUMO, ENHOMO, AEI（=ELUMO--EHOMO）, AE2（=ENLUMO-ENOMO）＇ Qz （the net charge of atoms in molecules）, μ （dipole moment）, Ev （vibrational energy of 0 K）, E（thermodynamic energy）, Cv （heat capacity）, Sm （entropy）, constituents of frontier molecular orbitals and their atomic frontier electron densities were selected as structural descriptors （Lc）. The insecticidal activities （Sj：Sa, Su） of 15 compounds among the above-mentioned compounds to Aphis fabae, Tetranychus urticae along with the above structural parameters, was used to established the quantitative structure-activity relationships （QSAR） by using leaps-and-bounds regression analysis. The correlation coefficients （R2） and the leave-one-out （LOO） cross validation Rcv2 for the Sa and Su models were 0.897 and 0.858, 0.858 and 0.757, respectively. The QSAR models have both favorable estimation stability and good prediction capability by Ra,ij2, F, Rov2, VIF, Frr tests. In light of the model, the insecticidal mechanism of these compounds may include two points, one is the electron transfer reactions between the chemicals and macromolecular compounds in vivo described by AE1 and ENLUMO; and the other is the hydrogen bonds represented by QN2. The insecticidal activities of the compounds increase with the increase of the ENLUMO. The higher the AE1 and QN2 is, the lower the Sj is. The insecticidal activity parameters of 19 new compounds were designed and predicted using the QSAR models, of which two were disclosed to have better insecticidal activities （the insecticidal activities are over 100% when concentration is 500 mg/dm3）. The models may be used as a theoretical reference for the design of new N-arylaminocarbonyl-2-benzothiazolinone/benzox-azolone compounds.