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| 7-取代喹唑啉酮共振异构化的量子化学计算 | |
| 引用本文： | 雍建平,田大年,李久明,阿吉艾克拜尔·艾萨.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,2011,10(1):46-47,50. |
| 作者姓名： | 雍建平 田大年 李久明 阿吉艾克拜尔·艾萨 |
| 作者单位： | 1. 宁夏医科大学,公共卫生学院,宁夏,银川,750004 2. 内蒙古民族大学,化学学院,内蒙古,通辽,028043 3. 中国科学院,新疆理化技术研究所,新疆,乌鲁木齐,830011 |
| 基金项目： | 宁夏自然科学基金，宁夏医科大学基金，宁夏医科大学博士学位建设学科开放课题 |
| 摘 要： | 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. |
| 关 键 词： | 7-取代喹唑啉酮 共振异构体 量子化学计算 DFT-B3LYP/6-31G* |
Quantum chemical calculations of resonance isomer of 7-substituted quinazolinone |
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| YONG Jianping,TIAN Danian,LI Jiuming,Haji Akber Aisa.Quantum chemical calculations of resonance isomer of 7-substituted quinazolinone[J].Ningxia Engineering Technology,2011,10(1):46-47,50. | |
| Authors: | YONG Jianping TIAN Danian LI Jiuming Haji Akber Aisa |
| Affiliation: | YONG Jianping, TIAN Danian, LI Jiuming, Haft Akber Aisa (1.School of Public Heahh,Ningxia Medical University,Yinchuan 750004,China; 2.School of Chemistry, Inner Mongolia University for Nationalities,Tongliao 028043, China; 3.Xinjiang Technical Institute of Physics and Chemistry,Chinese Academy of Sciences,Urumqi 830011, China) |
| Abstract: | Using density functional theory in quantum chemistry methods （DFF）,at the B3LYP/6-31G^＊ level and standard conditions（298.15 K, 101.325 kPa）,the thermo-ehemical parameters（Hθ,Gθ） of the 7-substituted quinazolinone and its resonance isomer were calculated. Frequency calculations show that the optimized structure are stable configuration; thermal chemical equation results indicate that these compounds are usually 7-substituted quinazolinone form. |
| Keywords: | DFT-B3LYP/6-31G* |
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