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Unraveling weak interactions in aniline-pyrrole dimer clusters
Yuan, Chengqian1,2; An, Pan1; Chen, Jing1; Luo, Zhixun1; Yao, Jiannian1
刊名SCIENCE CHINA-CHEMISTRY
2016-10-01
卷号59期号:10页码:1270-1276
关键词weak intermolecular interactions aniline pyrrole dimer cluster hydrogen bonding nature bond orbital energy decomposition
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.
收录类别SCI
语种英语
内容类型期刊论文
源URL[http://ir.iccas.ac.cn/handle/121111/35630]  
专题化学研究所_光化学实验室
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
推荐引用方式
GB/T 7714
Yuan, Chengqian,An, Pan,Chen, Jing,et al. Unraveling weak interactions in aniline-pyrrole dimer clusters[J]. SCIENCE CHINA-CHEMISTRY,2016,59(10):1270-1276.
APA Yuan, Chengqian,An, Pan,Chen, Jing,Luo, Zhixun,&Yao, Jiannian.(2016).Unraveling weak interactions in aniline-pyrrole dimer clusters.SCIENCE CHINA-CHEMISTRY,59(10),1270-1276.
MLA Yuan, Chengqian,et al."Unraveling weak interactions in aniline-pyrrole dimer clusters".SCIENCE CHINA-CHEMISTRY 59.10(2016):1270-1276.
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