Importance of Side-Chains on Molecular Characteristics
of Interacting Organic Molecules
Posted on 2019-06-17 - 08:13
In this work, we have calculated
several physical quantities related
to two interacting semiconductor organic molecules to reveal the significance
and the role of the side-chains. The molecular systems of our target
are the geometry-optimized dimer systems: that consisting of two [6,6]-phenyl-C61-butyric acid methyl ester molecules and that consisting
of two peryline diimide-related molecules. The physical quantities
shown in the present work are their relative molecular geometries,
optimized energies, barycentric distances, angles between the two
molecular planes, dipole moments,
and electronic couplings. We have found that these physical quantities
show quite different tendencies among the systems, which results from
the absence/presence of the side-chains in these molecular species.
It is emphasized that the presence of side-chains brings about the
diversity of molecular characteristics in interacting molecules. This
may point out the importance of side-chains in the various organic
materials in general.
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Mishima, Kenji; Yamashita, Koichi (2019). Importance of Side-Chains on Molecular Characteristics
of Interacting Organic Molecules. ACS Publications. Collection. https://doi.org/10.1021/acsomega.9b00012
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