Knowledge Management System of Hefei Institute of Physical Science,CAS
Theoretical study of the N-H…O red-shifted and blue-shifted hydrogen bonds | |
其他题名 | Theoretical study of the N-H…O red-shifted and blue-shifted hydrogen bonds |
YANG Yong1; ZHANG WeiJun1; PEI ShiXin1; SHAO Jie1; HUANG Wei1; GAO XiaoMing1 | |
2007 | |
发表期刊 | Science in China. Series B: Chemistry |
ISSN | 1006-9291 |
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. |
其他摘要 | 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. |
关键词 | red-shifted H-bond blue-shifted H-bond AIM topological analysis NBO analysis |
收录类别 | CSCD |
语种 | 英语 |
CSCD记录号 | CSCD:3191873 |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | http://ir.hfcas.ac.cn:8080/handle/334002/94007 |
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 |
第一作者单位 | 中科院安徽光学精密机械研究所 |
推荐引用方式 GB/T 7714 | YANG Yong,ZHANG WeiJun,PEI ShiXin,等. 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). |
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