TY - JOUR
T1 - Quantum chemical exploration of dimeric forms of polycyclic aromatic hydrocarbons, naphthalene, perylene, and coronene
AU - Ohno, Koichi
AU - Satoh, Hiroko
AU - Iwamoto, Takeaki
N1 - Funding Information:
The authors thank Professor Waro Nakanishi and Dr. Satoko Hayashi, at Wakayama University for technical advises to use AIM2000. H.S. and K.O. were supported by “Challenging Exploratory Research Projects for the Future” grant from ROIS (Research Organization of Information and Systems), Japan.
Publisher Copyright:
© 2018 Elsevier B.V.
PY - 2019/2
Y1 - 2019/2
N2 - We have found dimeric forms of polycyclic aromatic hydrocarbon (di-PAH) molecules by quantum chemical calculations. Geometry optimization starting from short distances of ca. 0.15 nm between two PAH molecules placed in parallel gave cage structures of di-PAH with CC bond connections forming four-membered rings between the PAH molecules. The di-PAH molecules are located in sufficiently deep potential energy wells surrounded by high energy barriers, although their energies are much higher than those of the isolated two PAH molecules.
AB - We have found dimeric forms of polycyclic aromatic hydrocarbon (di-PAH) molecules by quantum chemical calculations. Geometry optimization starting from short distances of ca. 0.15 nm between two PAH molecules placed in parallel gave cage structures of di-PAH with CC bond connections forming four-membered rings between the PAH molecules. The di-PAH molecules are located in sufficiently deep potential energy wells surrounded by high energy barriers, although their energies are much higher than those of the isolated two PAH molecules.
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U2 - 10.1016/j.cplett.2018.12.034
DO - 10.1016/j.cplett.2018.12.034
M3 - Article
AN - SCOPUS:85059173061
VL - 716
SP - 147
EP - 154
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
ER -