Theoretical Studies on Energetic Property and Stability of Pyrazine and Pyridine Derivatives
文献类型：期刊论文
| 作者 | Fan Xiaowei1,2; Gu Chenggang1,3; Chen Gong2; Ju Xuehai1 |
| 刊名 | CHINESE JOURNAL OF CHEMISTRY
 |
| 出版日期 | 2010-12-01 |
| 卷号 | 28期号:12页码:2364-2370 |
| 关键词 | heats of formation density functional calculations bond dissociation energy pyrazine and pyridine compounds intramolecular hydrogen bond |
| ISSN号 | 1001-604X |
| 通讯作者 | Ju Xuehai(xhju@mail.njust.edu.cn) |
| 英文摘要 | Density functional calculations at the B3LYP level with 6-311G** and aug-cc-pVDZ basis sets were performed to predict the heats of formation (HOFs) for two pyrazine derivatives and eight pyridine derivatives. In the isodesmic reactions designed for the computation of heats of formation (HOFs), pyrazine and pyridine were chosen as reference compounds. The N-oxidations for the ring nitrogen of pyrazine and pyridine derivatives decrease the HOF values when N-oxide oxygen is neighboring with amino groups, but increase when it neighbors with nitro groups. Thermal stability was evaluated via bond dissociation energies (BDE) at the UB3LYP/6-311G** level. As a whole, the homolysis of C-NO(2) bonds is the main step for bond dissociation of the title compounds. The BDE values of title compounds are influenced by intramolecular hydrogen bonds. The hydrogen bond effects associated with the length of the H center dot center dot center dot O bonds were analyzed by the electron density at the critical points and natural bond orbital. |
| 收录类别 | SCI |
| WOS关键词 | DENSITY-FUNCTIONAL THEORY ; VIBRATIONAL FREQUENCIES ; CRYSTAL-STRUCTURE ; N-OXIDE ; THERMOCHEMISTRY ; ENERGIES ; 2,6-DIAMINO-3,5-DINITROPYRAZINE-1-OXIDE ; ENTHALPY ; HEATS ; BOND |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Multidisciplinary |
| 语种 | 英语 |
| WOS记录号 | WOS:000286086100006 |
| 出版者 | WILEY-BLACKWELL |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2558859 |
| 专题 | 南京土壤研究所 |
| 通讯作者 | Ju Xuehai |
| 作者单位 | 1.Nanjing Univ Sci & Technol, Dept Chem, Nanjing 210094, Jiangsu, Peoples R China 2.Jiangsu Prov Hosp TCM, Nanjing 210029, Jiangsu, Peoples R China 3.Chinese Acad Sci, Nanjing Inst Soil Sci, State Key Lab Soil & Sustainable Agr, Nanjing 210008, Jiangsu, Peoples R China |
| 推荐引用方式 GB/T 7714 | Fan Xiaowei,Gu Chenggang,Chen Gong,et al. Theoretical Studies on Energetic Property and Stability of Pyrazine and Pyridine Derivatives[J]. CHINESE JOURNAL OF CHEMISTRY,2010,28(12):2364-2370. |
| APA | Fan Xiaowei,Gu Chenggang,Chen Gong,&Ju Xuehai.(2010).Theoretical Studies on Energetic Property and Stability of Pyrazine and Pyridine Derivatives.CHINESE JOURNAL OF CHEMISTRY,28(12),2364-2370. |
| MLA | Fan Xiaowei,et al."Theoretical Studies on Energetic Property and Stability of Pyrazine and Pyridine Derivatives".CHINESE JOURNAL OF CHEMISTRY 28.12(2010):2364-2370. |
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来源：南京土壤研究所
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