122nd General Meeting of the KCS

Type Poster Presentation
Area Physical Chemistry
Room No. Grand Ballroom
Time 10월 19일 (금요일) 11:00~12:30
Code PHYS.P-216
Subject Computational studies of Cn Fullerenes (n=60, 70, 76, 84) and Photochemical Properties of Expanded Porphyrins
Authors Ahreum Ahn, Min Sun Yeom1,*
Center for Computational Science and Engineering, Korea Institute of Science and Technology Informat, Korea
1Korea Institute of Science and Technology Information, Korea
Abstract Porphyrins and fullerenes donor-acceptor complexes are covalently linked in all these structures and adopt specific conformations that allow the π-electron systems to interact, even in the ground state. This has been attributed to strong van der Waals interactions. We calculated the Expanded Porphyrins (host 1,2) and complex Expanded Porphyrins: Cn Fullerenes (n=60, 70, 76, 84) using density functional theory (DFT) with a 6-31G(d) basis set. In order to include the solvent polarization effect was used in calculation for the Expanded Porphyrins (host 1,2) and complex Expanded Porphyrins: Cn Fullerenes (n=60, 70, 76, 84) in toluene and benzonitrile. After optimization, the absorption and frontier molecular orbitals (FMOs) for Expanded Porphyrins (host 1,2) and complex Expanded Porphyrins: Cn Fullerenes (n=60, 70, 76, 84) were carried out with the time dependent-density functional theory (TD-DFT), method using TD-M062X/6-31G+(d) level of theory.
E-mail armi0409@kisti.re.kr