Theoretical Determination of Interaction and Cohesive Energies of Weakly Bound Cycloparaphenylene Molecules
We investigate here, by applying dispersion-corrected theoretical methods, the energy stability of dimers formed by [n]cycloparaphenylene molecules (n = 5, 6, 7, 8, 10, and 12 being the number of benzene rings strained to form the nanoring) when they self-assemble in crystalline samples. Their cycl...
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Published in | Journal of physical chemistry. C Vol. 120; no. 39; pp. 22627 - 22634 |
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Main Authors | , , , |
Format | Journal Article |
Language | English |
Published |
American Chemical Society
06.10.2016
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Online Access | Get full text |
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Summary: | We investigate here, by applying dispersion-corrected theoretical methods, the energy stability of dimers formed by [n]cycloparaphenylene molecules (n = 5, 6, 7, 8, 10, and 12 being the number of benzene rings strained to form the nanoring) when they self-assemble in crystalline samples. Their cyclic topology confers to these samples a rich variety of dimer orientations, i.e. tubular or herringbone-like, according to the nanoring size, with the final form of their crystal packing depending subtly on the energy difference and the number of symmetry-related repetitions between these two microstructures. We finally calculate the cohesive energies for the illustrative cases n = 6 and n = 12, through the interaction energies of the unique and symmetry-related supramolecular motifs found, to finally understand the driving forces between the emergence of nanochannel-like structures. |
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ISSN: | 1932-7447 1932-7455 |
DOI: | 10.1021/acs.jpcc.6b05781 |