TY - JOUR
T1 - Quantum chemical exploration of polymerized forms of polycyclic aromatic hydrocarbons
T2 - D6h tetramer and polymer of coronene
AU - Ohno, Koichi
AU - Satoh, Hiroko
AU - Iwamoto, Takeaki
N1 - Funding Information:
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. K.O. acknowledges Tohoku University for using electronic journals and research utilities of some electronic computers, Gaussian 09 program, and GaussView 5.09.
Funding Information:
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. K.O. acknowledges Tohoku University for using electronic journals and research utilities of some electronic computers, Gaussian 09 program, and GaussView 5.09.
Publisher Copyright:
© 2020 Elsevier B.V.
PY - 2020/5/16
Y1 - 2020/5/16
N2 - The existence of new forms of polymerized coronene has been predicted by quantum chemical calculations. We optimized two [18]-di-coronenes in a D6h-capsule-form with eighteen CC-bonds on perimeters and with two benzene-rings on the central axis and obtained [18,6,18]-tetra-coronene in a D6h-tube-form with six CC-bonds connecting the two central benzene-rings. Furthermore, [18,6]-poly-coronene in a D6h-tube-form was produced by repeatedly connecting the central benzene rings of the tetramers. The high energy barriers around the polymerized coronenes suggest their sufficiently high kinetic stability.
AB - The existence of new forms of polymerized coronene has been predicted by quantum chemical calculations. We optimized two [18]-di-coronenes in a D6h-capsule-form with eighteen CC-bonds on perimeters and with two benzene-rings on the central axis and obtained [18,6,18]-tetra-coronene in a D6h-tube-form with six CC-bonds connecting the two central benzene-rings. Furthermore, [18,6]-poly-coronene in a D6h-tube-form was produced by repeatedly connecting the central benzene rings of the tetramers. The high energy barriers around the polymerized coronenes suggest their sufficiently high kinetic stability.
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U2 - 10.1016/j.cplett.2020.137366
DO - 10.1016/j.cplett.2020.137366
M3 - Article
AN - SCOPUS:85082001804
SN - 0009-2614
VL - 747
JO - Chemical Physics Letters
JF - Chemical Physics Letters
M1 - 137366
ER -