Theoretical characters and nature of the intermolecular lithium bonded interactions B center dot center dot center dot LiCN/LiNC (B = pyridine, furan and thiophene)
文献类型：期刊论文
| 作者 | Zheng, Baishu1; Hou, Bo1; Wang, Zhaoxu1; Yi, Pinggui1; Wu, Junyong2; Ding, Xunlei3 |
| 刊名 | COMPUTATIONAL AND THEORETICAL CHEMISTRY
 |
| 出版日期 | 2013-08-01 |
| 卷号 | 1017页码:153-158 |
| 关键词 | Lithium Bond Intermolecular Interaction Mp2 Nbo Aim Sapt |
| ISSN号 | 2210-271X |
| DOI | 10.1016/j.comptc.2013.05.019 |
| 英文摘要 | The characters (geometries, interaction energies, and electronic properties, etc.) of the intermolecular interactions between heteroaromatic rings (C5H5N, C4H4O and C4H4S) and Lewis acids (LiCN, LiNC) have been studied at the MP2/aug-cc-pVTZ level. Two types of interactions are observed: N/O center dot center dot center dot Li (type I) and pi center dot center dot center dot Li (type II) bonded interactions. The calculated interaction energies show that type I structures are more stable. The nature of the intermolecular interactions has been also investigated by natural bond orbital (NBO), atoms in molecules (AIMs) and symmetry adapted perturbation theory (SAPT) methods, and the results demonstrate that the type I interactions are predominantly electrostatic in nature, while the induction forces dominate the type II interactions. (c) 2013 Elsevier B.V. All rights reserved. |
| 语种 | 英语 |
| WOS记录号 | WOS:000322297300020 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/42163]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Wang, Zhaoxu |
| 作者单位 | 1.Hunan Univ Sci & Technol, Key Lab Theoret Chem & Mol Simulat, Minist Educ, Sch Chem & Chem Engn, Xiangtan 411201, Peoples R China 2.Taizhou Univ, Sch Pharmaceut & Chem Engn, Linhai 317000, Peoples R China 3.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zheng, Baishu,Hou, Bo,Wang, Zhaoxu,et al. Theoretical characters and nature of the intermolecular lithium bonded interactions B center dot center dot center dot LiCN/LiNC (B = pyridine, furan and thiophene)[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2013,1017:153-158. |
| APA | Zheng, Baishu,Hou, Bo,Wang, Zhaoxu,Yi, Pinggui,Wu, Junyong,&Ding, Xunlei.(2013).Theoretical characters and nature of the intermolecular lithium bonded interactions B center dot center dot center dot LiCN/LiNC (B = pyridine, furan and thiophene).COMPUTATIONAL AND THEORETICAL CHEMISTRY,1017,153-158. |
| MLA | Zheng, Baishu,et al."Theoretical characters and nature of the intermolecular lithium bonded interactions B center dot center dot center dot LiCN/LiNC (B = pyridine, furan and thiophene)".COMPUTATIONAL AND THEORETICAL CHEMISTRY 1017(2013):153-158. |
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来源：化学研究所
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