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题名: A theoretical study of weak interactions in phenylenediamine homodimer clusters
作者: Yuan, Chengqian1, 2; Wu, Haiming1, 2; Jia, Meiye1; Su, Peifeng3, 4; Luo, Zhixun1; Yao, Jiannian1
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2016-11-14
卷: 18, 期:42, 页:29249-29257
收录类别: SCI
英文摘要: Weak intermolecular interactions in phenylenediamine dimer (pdd) clusters are studied by dispersion-corrected density functional theory (DFT) calculations. Along with the optimization of geometric structures and the calculation of interaction energies, we employ molecular electrostatic potential (MEP) mapping, natural bond orbital (NBO) analysis and quantum theory of atoms in molecule (AIM) to analyze the origin and relative energetic contributions of the weak interactions in these pdd systems. It is revealed that the most stable o-phenylenediamine dimer (opdd) cluster is dominated by N-H center dot center dot center dot N hydrogen bonds, the p-phenylenediamine dimer (ppdd) cluster is largely stabilized by N-H center dot center dot center dot pi and pi center dot center dot center dot pi stacking interactions, while the m-phenylenediamine dimer (mpdd) cluster is mainly held by a combination of n -> pi*, C-H center dot center dot center dot pi and C-H center dot center dot center dot N interactions. Energy decomposition analysis (EDA) of the total interaction energies of these clusters further demonstrates that the weak intermolecular interactions are associated with electrostatic and dispersion contributions. Structural spectroscopic analysis is also addressed depicting the coexistence of multiple intermolecular interactions which give rise to the spectral variation in wavenumbers of the infrared and Raman activities. Insights into the weak interactions of pdds help us to understand the molecular mechanisms involved in biochemistry and self-assembly materials.
语种: 英语
内容类型: 期刊论文
URI标识: http://ir.iccas.ac.cn/handle/121111/35098
Appears in Collections:光化学实验室_期刊论文

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作者单位: 1.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci,CAS Key Lab Photochem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100190, Peoples R China
2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China
3.Xiamen Univ, Fujian Prov Key Lab Theoret & Computat Chem, Xiamen 361005, Fujian, Peoples R China
4.Xiamen Univ, Coll Chem & Chem Engn, Xiamen 361005, Fujian, Peoples R China
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