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7-取代喹唑啉酮共振异构化的量子化学计算
雍建平; 田大年; 李久明; 阿吉艾克拜尔·艾萨
2011
Source Publication宁夏工程技术
Issue1Pages:46-47,50
Abstract采用量子化学中的密度泛函理论方法(DFT),在B3LYP/6-31G*水平和标准状况(298.15K,101.325kPa)下分别计算了7-取代喹唑啉酮和其异构体的热化学参数(Hθ,Gθ).频率计算表明,优化的结构均为稳定的构型;热化学方程计算结果说明,通常情况下该类化合物均以7-取代喹唑啉酮的形式存在.
Keyword7-取代喹唑啉酮 共振异构体 量子化学计算 Dft-b3lyp/6-31g**
Document Type期刊论文
Identifierhttp://ir.xjipc.cas.cn/handle/365002/1546
Collection资源化学研究室
Affiliation宁夏医科大学公共卫生学院;内蒙古民族大学化学学院;中国科学院新疆理化技术研究所
Recommended Citation
GB/T 7714
雍建平,田大年,李久明,等. 7-取代喹唑啉酮共振异构化的量子化学计算[J]. 宁夏工程技术,2011(1):46-47,50.
APA 雍建平,田大年,李久明,&阿吉艾克拜尔·艾萨.(2011).7-取代喹唑啉酮共振异构化的量子化学计算.宁夏工程技术(1),46-47,50.
MLA 雍建平,et al."7-取代喹唑啉酮共振异构化的量子化学计算".宁夏工程技术 .1(2011):46-47,50.
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