Theoretical study of the N-H…O red-shifted and blue-shifted hydrogen bonds
文献类型：期刊论文
| 作者 | YANG Yong1; ZHANG WeiJun1 ; PEI ShiXin1; SHAO Jie1; HUANG Wei1; GAO XiaoMing1
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| 刊名 | Science in China. Series B: Chemistry
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| 出版日期 | 2007 |
| 卷号 | 50 |
| 关键词 | red-shifted H-bond blue-shifted H-bond AIM topological analysis NBO analysis |
| ISSN号 | 1006-9291 |
| 其他题名 | Theoretical study of the N-H…O red-shifted and blue-shifted hydrogen bonds |
| 英文摘要 | Theoretical calculations are performed to study the nature of the hydrogen bonds in complexes HCHO…HNO, HCOOH…HNO, HCHO…NH3, HCOOH…NH3, HCHO…NH2F and HCOOH…NH2F. The geometric structures and vibrational frequencies of these six complexes at the MP2/6-31+G(d,p), MP2/6-311++G(d,p), B3LYP/6-31+G(d,p) and B3LYP/6-311++G(d,p) levels are calculated by standard and counterpoise-corrected methods, respectively. The results indicate that in complexes HCHO…HNO and HCOOH…HNO the N-H bond is strongly contracted and N-H…O blue-shifted hydrogen bonds are observed. While in complexes HCHO…NH3, HCOOH…NH3, HCHO…NH2F and HCOOH…NH2F, the N-H bond is elongated and N-H…O red-shifted hydrogen bonds are found. From the natural bond orbital analysis it can be seen that the X-H bond length in the X-H…Y hydrogen bond is controlled by a balance of four main factors in the opposite directions: hyperconjugation, electron density redistribution, rehybridization and structural reorganization. Among them hyperconjugation has the effect of elongating the X-H bond, and the other three factors belong to the bond shortening effects. In complexes HCHO…HNO and HCOOH…HNO, the shortening effects dominate which lead to the blue shift of the N-H stretching frequencies. In complexes HCHO…NH3, HCOOH…NH3, HCHO…NH2F and HCOOH…NH2F where elongating effects are dominant, the N-H…O hydrogen bonds are red-shifted. |
| 语种 | 英语 |
| CSCD记录号 | CSCD:3191873 |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/94006]  |
| 专题 | 中国科学院合肥物质科学研究院 |
| 作者单位 | 1.Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences 2.Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences 3.Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences 4.Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences 5.Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences 6.Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences |
| 推荐引用方式 GB/T 7714 | YANG Yong,ZHANG WeiJun,PEI ShiXin,et al. Theoretical study of the N-H…O red-shifted and blue-shifted hydrogen bonds[J]. Science in China. Series B: Chemistry,2007,50. |
| APA | YANG Yong,ZHANG WeiJun,PEI ShiXin,SHAO Jie,HUANG Wei,&GAO XiaoMing.(2007).Theoretical study of the N-H…O red-shifted and blue-shifted hydrogen bonds.Science in China. Series B: Chemistry,50. |
| MLA | YANG Yong,et al."Theoretical study of the N-H…O red-shifted and blue-shifted hydrogen bonds".Science in China. Series B: Chemistry 50(2007). |
入库方式： OAI收割
来源：合肥物质科学研究院
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