Ab Initio Calculations on Halogen-Bonded Complexes and Comparison with Density Functional Methods
文献类型：期刊论文
| 作者 | Lu, Yun-Xiang2,3; Zou, Jian-Wei3; Fan, Ji-Cai1; Zhao, Wen-Na3; Jiang, Yong-Jun3; Yui, Qing-Sen1,3 |
| 刊名 | JOURNAL OF COMPUTATIONAL CHEMISTRY
 |
| 出版日期 | 2009-04-15 |
| 卷号 | 30期号:5页码:725-732 |
| 关键词 | ab initio halogen bonding density functional methods |
| ISSN号 | 0192-8651 |
| DOI | 10.1002/jcc.21094 |
| 文献子类 | Article |
| 英文摘要 | A systematic theoretical investigation oil a series of dimeric complexes formed between some halocarbon molecules and electron donors has been carried out by employing both ab initio and density functional methods. Full geometry optimizations are performed at the Moller-Plesset second-order perturbation (MP2) level of theory with the Dunning's correlation-consistent basis set, aug-cc-pVDZ. Binding energies are extrapolated to the complete basis set (CBS) limit by means of two most commonly used extrapolation methods and the aug-cc-pVXZ (X = D, T, Q) basis sets series. The coupled cluster with single, double, and noniterative triple excitations [CCSD(T)] correction term, determined as a difference between CCSD(T) and MP2 binding energies, is estimated with the aug-cc-pVDZ basis set. In general, the inclusion of higher-order electron correlation effects leads to a repulsive correction with respect to those predicted at the MP2 level. The calculations described herein have shown that the CCSD(T) CBS limits yield binding energies with a range of -0.89 to -4.38 kcal/mol for the halogen-bonded complexes under study. The performance of several density functional theory (DFT) methods has been evaluated comparing the results with those obtained from MP2 and CCSD(T). It is shown that PBEKCIS, B97-1, and MPWLYP functionals provide accuracies close to the computationally very expensive ab initio methods. (C) 2008 Wiley Periodicals, Inc. J Comput Chem 30: 725-732, 2009 |
| WOS关键词 | SURFACE ELECTROSTATIC POTENTIALS ; CHARGE-TRANSFER COMPLEXES ; INTERMOLECULAR INTERACTIONS ; NONCOVALENT INTERACTIONS ; CORRELATION-ENERGY ; HYDROGEN-BOND ; SUPRAMOLECULAR CHEMISTRY ; NONBONDED INTERACTIONS ; CRYSTAL-STRUCTURES ; SIGMA-HOLE |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000264225900004 |
| 出版者 | WILEY-BLACKWELL |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/279265]  |
| 专题 | 药物发现与设计中心 |
| 通讯作者 | Lu, Yun-Xiang |
| 作者单位 | 1.Zhejiang Univ, Dept Chem, Hangzhou 310027, Peoples R China 2.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China; 3.Zhejiang Univ, Ningbo Inst Technol, Ningbo 315100, Peoples R China; |
| 推荐引用方式 GB/T 7714 | Lu, Yun-Xiang,Zou, Jian-Wei,Fan, Ji-Cai,et al. Ab Initio Calculations on Halogen-Bonded Complexes and Comparison with Density Functional Methods[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2009,30(5):725-732. |
| APA | Lu, Yun-Xiang,Zou, Jian-Wei,Fan, Ji-Cai,Zhao, Wen-Na,Jiang, Yong-Jun,&Yui, Qing-Sen.(2009).Ab Initio Calculations on Halogen-Bonded Complexes and Comparison with Density Functional Methods.JOURNAL OF COMPUTATIONAL CHEMISTRY,30(5),725-732. |
| MLA | Lu, Yun-Xiang,et al."Ab Initio Calculations on Halogen-Bonded Complexes and Comparison with Density Functional Methods".JOURNAL OF COMPUTATIONAL CHEMISTRY 30.5(2009):725-732. |
入库方式： OAI收割
来源：上海药物研究所
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