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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
引用本文:张福兰,吴兴发,徐伯华,徐建华.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[J].原子与分子物理学报,2013,30(6):737-740.
作者姓名:张福兰  吴兴发  徐伯华  徐建华
作者单位:长江师范学院化学与化工学院,长江师范学院化学与化工学院,长江师范学院化学与化工学院
基金项目:重庆市教委科学技术资助项目
摘    要: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, 0.010 eV。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。

关 键 词:哌啶并噻吩并嘧啶酮  密度泛函理论  化学活性  前线轨道

Density Functional Theory Study of the Structure and Activity for Piperidinothienopyrimidinones
Zhang Fu-Lan,and.Density Functional Theory Study of the Structure and Activity for Piperidinothienopyrimidinones[J].Journal of Atomic and Molecular Physics,2013,30(6):737-740.
Authors:Zhang Fu-Lan  and
Abstract:The stability, chemical activity and frontier orbital of seven piperidinothienopyrimidinone are investigated by density functional theory(DFT) at the GGA/PW91/DNP level. The computational results show that the energy gap(Eg) of frontier orbital halogen-containing compounds is decreased. Compared with the 7a, 8a and 9a, the energy gap of the 7b, 8b and 9b reduced 0.053, 0.063, and 0.010 eV, respectively. Moreover, the halogen-containing compounds of lower energy gap exhibited good bacteriostasis cativity against Rhizoctonia solani bacteria . On the contrary, the without halogen compounds of higher energy gap exhibited good bacteriostasis cativity against Dothiorella gregaria bacteria.
Keywords:piperidinothienopyrimidinone  density functional theory  chemical activity  frontier orbital
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