Description of an unusual hydrogen bond between carborane and a phenyl group
文献类型：期刊论文
| 作者 | Zou, Wenli1,3; Zhang, Xiaolei2; Dai, Humin2; Yan, Hong2; Cremer, Dieter1; Kraka, Elfi1 |
| 刊名 | JOURNAL OF ORGANOMETALLIC CHEMISTRY
 |
| 出版日期 | 2018-06-15 |
| 卷号 | 865页码:114-127 |
| 关键词 | B-H center dot center dot center dot pi H-Bond Synthesis of Ir-Phosphine complexes Borane-benzene complexes Local stretching force constants Bond strength orders Energy density H(r) |
| ISSN号 | 0022-328X |
| DOI | 10.1016/j.jorganchem.2018.02.014 |
| 英文摘要 | Boranes and carboranes form non-classical H-bonds with the p-face of an arene provided entropic factors are excluded, for example via a suitably designed template. The self-assembled Ir-dithiolene phosphine complexes of the type [Cp*Ir(PR3)S2C2B10H10] (R = C6H4X, X = H, F, OMe) provide such a template. Steric crowding causes that one of the B-H bonds of the carborane is positioned above the phenyl plane of R to form a non-classical B-H center dot center dot center dot pi hydrogen bond. For the gas phase, this is predicted by quantum chemical calculations of the local B-H center dot center dot center dot pi stretching force constants. The solid-state structures of six [Cp*Ir(PR3)S2C2B10H10] complexes synthesized are in close agreement with the quantum chemical predictions thus suggesting the existence of B-H center dot center dot center dot pi hydrogen bonds. The H-1[B-11] NMR titration experiments reveal that non-covalent B-H center dot center dot center dot pi bonds also exists in solution. Calculations show that the bond strength order of the B-H center dot center dot center dot pi H-bond determined with the help of the local stretching force constant is 0.35, comparable to what is found for the H-bond in the water dimer. However, the B-H center dot center dot center dot pi H-bond is electrostatic in nature as confirmed by the topological analysis of the electron density rho(r). The role of this H-bond in carborane supramolecular chemistry is elucidated and discussed. (C) 2018 Published by Elsevier B.V. |
| WOS关键词 | CENTER-DOT-PI ; PHOSPHORESCENT IRIDIUM(III) COMPLEXES ; LOCAL VIBRATIONAL-MODES ; HALF-SANDWICH COMPLEXES ; CHEMICAL-BOND ; O-CARBORANE ; INTERMOLECULAR INTERACTIONS ; PHOTOPHYSICAL PROPERTIES ; CRYSTAL-STRUCTURE ; ELECTRON-DENSITY |
| 资助项目 | National Science Foundation[CHE 1152357] ; National Science Foundation[CHE 1464906] ; National Natural Science Foundation[21472086] ; National Natural Science Foundation[21531004] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000432599400018 |
| 出版者 | ELSEVIER SCIENCE SA |
| 资助机构 | National Science Foundation ; National Natural Science Foundation |
| 源URL | [http://119.78.100.186/handle/113462/58790]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Yan, Hong; Kraka, Elfi |
| 作者单位 | 1.Southern Methodist Univ, Dept Chem, Computat & Theoret Chem Grp CATCO, 3215 Daniel Ave, Dallas, TX 75275 USA 2.Nanjing Univ, Sch Chem & Chem Engn, State Key Lab Coordinat Chem, Nanjing 210093, Jiangsu, Peoples R China 3.Northwest Univ, Inst Modern Phys, Xian 710127, Shaanxi, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zou, Wenli,Zhang, Xiaolei,Dai, Humin,et al. Description of an unusual hydrogen bond between carborane and a phenyl group[J]. JOURNAL OF ORGANOMETALLIC CHEMISTRY,2018,865:114-127. |
| APA | Zou, Wenli,Zhang, Xiaolei,Dai, Humin,Yan, Hong,Cremer, Dieter,&Kraka, Elfi.(2018).Description of an unusual hydrogen bond between carborane and a phenyl group.JOURNAL OF ORGANOMETALLIC CHEMISTRY,865,114-127. |
| MLA | Zou, Wenli,et al."Description of an unusual hydrogen bond between carborane and a phenyl group".JOURNAL OF ORGANOMETALLIC CHEMISTRY 865(2018):114-127. |
入库方式： OAI收割
来源：近代物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。