| 초록 |
Increasing of high performance computing technology, computational chemistry has the opportunity to make unprecedented contributions to molecular design for functional materials. This lecture will demonstrate a systematic study on the ground state and the excited-state geometries of some functional materials such as conducting polymer in the group of poly-(9,9-dialkylfluorene-2,7-vinylene) copolymer or PFV and its derivatives: (NH2-FV)n, (CN-FV)n, (OMe-FV)n and (OH-FV)n (n=2-5). Influence of substitution on bifluorenevinylene using strong electron acceptor CN or electron donor NH2 groups on: (a) the optimal geometry, (b) torsional potentials and (c) photo-physical properties will be demonstrated. Another example is the photophysical properties, photochemistry, and photostability of various substituted cinnamates and cinnamic acids as ultraviolet B (UVB) blocking. |
