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题名: Unraveling weak interactions in aniline-pyrrole dimer clusters
作者: Yuan, Chengqian1, 2; An, Pan1; Chen, Jing1; Luo, Zhixun1; Yao, Jiannian1
关键词: weak intermolecular interactions ; aniline ; pyrrole ; dimer cluster ; hydrogen bonding ; nature bond orbital ; energy decomposition
刊名: SCIENCE CHINA-CHEMISTRY
发表日期: 2016-10-01
卷: 59, 期:10, 页:1270-1276
收录类别: SCI
英文摘要: Weak intermolecular interactions in aniline-pyrrole dimer clusters have been studied by the dispersion-corrected density functional theory (DFT) calculations. Two distinct types of hydrogen bonds are demonstrated with optimized geometric structures and largest interaction energy moduli. Comprehensive spectroscopic analysis is also addressed revealing the orientation-dependent interactions by noting the altered red-shifts of the infrared and Raman activities. Then we employ natural bond orbital (NBO) analysis and atom in molecules (AIM) theory to have determined the origin and relative energetic contributions of the weak interactions in these systems. NBO and AIM calculations confirm the V-shaped dimer cluster is dominated by N-H center dot center dot center dot N and C-H center dot center dot center dot pi hydrogen bonds, while the J-aggregated isomer is stabilized by N-H center dot center dot center dot pi, n ->pi* and weak pi center dot center dot center dot pi* stacking interactions. The noncovalent interactions are also demonstrated via energy decomposition analysis associated with electrostatic and dispersion contributions.
语种: 英语
内容类型: 期刊论文
URI标识: http://ir.iccas.ac.cn/handle/121111/35630
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, Beijing Natl Lab Mol Sci, Inst Chem, Beijing 100190, Peoples R China
2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China
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