Herein we present a new concept of carbon allotrope, namely, fullerene-embedded schwarzite. We isolated crystals of fullerene embedded in 4 equiv of a negatively curved polycyclic aromatic hydrocarbon (PAH), 1, which could be viewed as a substructure of the hypothetical fullerene–schwarzite complex. On the basis of crystal structure, the stability of the complex (C60⊂(1)4) was studied by theoretical methods (ALMO-EDA), showing that the noncovalent interactions driven by dispersion forces is key for stabilizing the complex, which was further supported by noncovalent interactions (NCI) plots and Hirshfeld-surface analyses. Our findings of C60⊂(1)4 provide a perspective toward the development of novel sp2-carbon allotropes comprising multiple components.
%0 Journal Article
%1 Zhu_2022
%A Zhu, Chongwei
%A Shoyama, Kazutaka
%A Niyas, M. A.
%A Würthner, Frank
%D 2022
%I American Chemical Society (ACS)
%J J. Am. Chem. Soc.
%K myown
%N 36
%P 16282--16286
%R 10.1021/jacs.2c06933
%T Supramolecular Substructure of C60-Embedded Schwarzite
%U https://doi.org/10.1021%2Fjacs.2c06933
%V 144
%X Herein we present a new concept of carbon allotrope, namely, fullerene-embedded schwarzite. We isolated crystals of fullerene embedded in 4 equiv of a negatively curved polycyclic aromatic hydrocarbon (PAH), 1, which could be viewed as a substructure of the hypothetical fullerene–schwarzite complex. On the basis of crystal structure, the stability of the complex (C60⊂(1)4) was studied by theoretical methods (ALMO-EDA), showing that the noncovalent interactions driven by dispersion forces is key for stabilizing the complex, which was further supported by noncovalent interactions (NCI) plots and Hirshfeld-surface analyses. Our findings of C60⊂(1)4 provide a perspective toward the development of novel sp2-carbon allotropes comprising multiple components.
@article{Zhu_2022,
abstract = {Herein we present a new concept of carbon allotrope, namely, fullerene-embedded schwarzite. We isolated crystals of fullerene embedded in 4 equiv of a negatively curved polycyclic aromatic hydrocarbon (PAH), 1, which could be viewed as a substructure of the hypothetical fullerene–schwarzite complex. On the basis of crystal structure, the stability of the complex (C60⊂(1)4) was studied by theoretical methods (ALMO-EDA), showing that the noncovalent interactions driven by dispersion forces is key for stabilizing the complex, which was further supported by noncovalent interactions (NCI) plots and Hirshfeld-surface analyses. Our findings of C60⊂(1)4 provide a perspective toward the development of novel sp2-carbon allotropes comprising multiple components.},
added-at = {2022-09-22T11:19:22.000+0200},
author = {Zhu, Chongwei and Shoyama, Kazutaka and Niyas, M. A. and Würthner, Frank},
biburl = {https://www.bibsonomy.org/bibtex/2a502f5590e03a6f3e3d9ff616819266f/wuerthner_group},
doi = {10.1021/jacs.2c06933},
interhash = {a03f4e00183c23196db6630e0f7a32c3},
intrahash = {a502f5590e03a6f3e3d9ff616819266f},
journal = {J. Am. Chem. Soc.},
keywords = {myown},
month = aug,
number = 36,
pages = {16282--16286},
publisher = {American Chemical Society ({ACS})},
timestamp = {2022-09-22T11:19:22.000+0200},
title = {Supramolecular Substructure of C60-Embedded Schwarzite},
url = {https://doi.org/10.1021%2Fjacs.2c06933},
volume = 144,
year = 2022
}