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The branching angle effect on the properties of rigid dendrimers studied by Monte Carlo simulation

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Abstract

We studied the properties of rigid dendrimers with different branching angles by means of Monte Carlo simulations on a coarse-grained level. It was found that the terminal groups of dendrimers with both rigid and flexible spacers could locate near the center of the molecule. In flexible dendrimers, the wide distribution is attributed to the back folding of flexible spacers, while in rigid dendrimers, it is caused by the branching angle effect that a branch will grow laterally due to the restriction of a non-zero branching angle. It has been established that the branching angle is a key parameter for rigid dendrimers, which can be applied to tune the properties of rigid dendrimers: decreasing branching angle is helpful to obtain dendrimers with a larger size, lower density, and more terminal groups locating at periphery.

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Funding

This work was supported by the Natural Science Foundation of China (No. 21464004); the State Key Laboratory Cultivation Base for the Chemistry and Molecular Engineering of Medicinal Resources (Nos. CMEMR2013-A08, CMEMR2013-C11 and CMEMR2018-C9); Guangxi Natural Science Foundation of China (Nos. 2014GXNSFAA118038 and 2015GXNSFCB139005) and the Program for Key Scientific Researchof Guangxi Normal University (No. 2013ZD004).

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Authors and Affiliations

  1. State Key Laboratory for Chemistry and Molecular Engineering of Medical Resources, School of Chemistry and Pharmaceutical Sciences, Guangxi Normal University, Guilin, 541004, China

    Xiangyao Peng, Linying Cheng, Bangping Jiang, Shichen Ji & Xing-Can Shen

  2. Research School of Physical Science and Engineering, The Australian National University, Canberra, ACT, 0200, Australia

    Shichen Ji & David R. M. Williams

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  1. Xiangyao Peng
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  2. Linying Cheng
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  4. Shichen Ji
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  5. Xing-Can Shen
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Contributions

David R. M. Williams and Shichen Ji designed the research and wrote the paper. Shichen Ji, Xiangyao Peng and Linying Cheng carried out the simulations and analyzed data. Shichen Ji, Xing-Can Shen and Bang-Ping Jiang interpreted the results.

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Correspondence to Shichen Ji.

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Peng, X., Cheng, L., Jiang, B. et al. The branching angle effect on the properties of rigid dendrimers studied by Monte Carlo simulation. J Mol Model 27, 144 (2021). https://doi.org/10.1007/s00894-021-04767-4

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