TY - JOUR
T1 - Quantum chemical exploration of new Π-electron systems
T2 - Capsule-formed dimers of polycyclic aromatic hydrocarbons
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 program G09, 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 program G09, and GaussView 5.09.
Publisher Copyright:
© 2019
PY - 2019/6/16
Y1 - 2019/6/16
N2 - We have found capsule-formed dimers of polycyclic aromatic hydrocarbons (cap-di-PAH) for coronene, ovalene, and circumcoronene by quantum chemical calculations. Two monomers are connected at the edge that gives a capsule form, holding the aromatic characters in the inner six-membered rings. The aromatic π-electron networks at the upper and lower parts of the dimers are not merged each other. Those cap-di-PAHs are located in sufficiently deep potential wells surrounded by high energy barriers, indicating the high possibility of existence.
AB - We have found capsule-formed dimers of polycyclic aromatic hydrocarbons (cap-di-PAH) for coronene, ovalene, and circumcoronene by quantum chemical calculations. Two monomers are connected at the edge that gives a capsule form, holding the aromatic characters in the inner six-membered rings. The aromatic π-electron networks at the upper and lower parts of the dimers are not merged each other. Those cap-di-PAHs are located in sufficiently deep potential wells surrounded by high energy barriers, indicating the high possibility of existence.
UR - http://www.scopus.com/inward/record.url?scp=85063947993&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85063947993&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2019.04.018
DO - 10.1016/j.cplett.2019.04.018
M3 - Article
AN - SCOPUS:85063947993
SN - 0009-2614
VL - 725
SP - 59
EP - 65
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -