| 학회 |
한국공업화학회 |
| 학술대회 |
2015년 봄 (04/29 ~ 05/01, BEXCO (부산)) |
| 권호 |
19권 1호 |
| 발표분야 |
디스플레이_포스터 |
| 제목 |
Time-dependent density functional theory study on chrysene derivatives by substitution group |
| 초록 |
Quantum chemical calculations of the six chrysene derivatives were performed using density functional theory (DFT) and time-dependent density functional theory (TD-DFT). We calculated the electronic absorption and emission properties. The effect of electron donating group decreases the absorption energy due to the localization of electron density to the center of chrysene derivatives. This result could explain the molecular properties of chrysene derivatives. |
| 저자 |
문지원, 신환규, 김중한, 박종욱
|
| 소속 |
가톨릭대 |
| 키워드 |
time-dependent density functional theory; chrysene derivatives
|
| E-Mail |
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