Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 13, Issue 1, Pages 309-313Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c0cp01464h
Keywords
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Funding
- Ministry of Education, Culture, Sports, Science and Technology (MEXT) Japan [19350010, 20550013, 452-20031014, 461]
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Coronene (C24H12) is a flat polyaromatic hydrocarbon consisting of seven peri-fused benzene rings and attracts lots of attention as a fragment of graphene. Using a hybrid method of quantum chemistry and statistical mechanics called RISM-SCF, which is an alternative to QM/MM, the electronic structure and solvation structure of a coronene-transition metal complex were computed in a self-consistent manner. The binding of a ruthenium complex ([C5H5Ru](+)) was extensively studied, especially the changing of the solvation structure.
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