| 학회 |
한국공업화학회 |
| 학술대회 |
2018년 가을 (10/31 ~ 11/02, 제주국제컨벤션센터(ICC JEJU)) |
| 권호 |
22권 2호 |
| 발표분야 |
나노_포스터 |
| 제목 |
Tuning magnetic coupling via functionalization of cross-conjugated coupler |
| 초록 |
In this study, we newly investigate the use of cross-conjugated molecules as an effective coupler in an organic diradical using DFT calculations. The LUMO level of coupler were first tuned by using the functional groups NH2/CH3 and NO2/CF3 to represent electron donating (ED) and electron withdrawing (EW) groups, respectively. Spin centers (SC) were then introduced to a series of couplers to study how the changes in LUMO levels affect J value of a diradical. The results provide useful insights, especially into the interplay between the LUMO and the dihedral angle and how these affect magnetism in diradicals. In conclusion, we found that the studied cross-conjugated molecule can be a good candidate as an effective coupler for diradicals with tunable J values via incorporation of ED and EW groups. This first approach to studying the application of cross-conjugated molecules as couplers also paves the way for new candidates for the development of more effective diradical systems. |
| 저자 |
FRANCIS KIRBY B BURNEA, 남연식, 이진용
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| 소속 |
성균관대 |
| 키워드 |
Magnetic coupling; DFT; Cross-conjugated coupler
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| E-Mail |
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