哌啶并噻吩并嘧啶酮衍生物结构和活性的密度泛函理论研究

Density functional theory study of the structure and activity for piperidinothienopyrimidinones

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 stability, chemical activity and frontier orbitals of seven piperidinothienopyrimidinones are investigated by density functional theory（DFT） at the GGA/PW91/DNP level. The computational re- sults show that the energy gap（Eg） of frontier orbital in halogen-containing compounds is decreased. Compared with the 7a, 8a and 9a, the energy gaps of the 7b, 8b and 9b reduce 0.053, 0.063, and 0. 010 eV, respectively. Moreover, the halogen-containing compounds with lower energy gap exhibit good bac- teriostasis cativity against Rhizoctonia solani bacteria . On the contrary, in the compounds without hal- ogen, the higher energy gap results in good bacteriostasis cativity against Dothiorella gregaria bacteria.