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  • 02월 20일 17시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

제113회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Scaling approach for Intramolecular Magnetic Coupling Constants for Stable Organic Diradicals Coupled with an Aromatic Ring: A DFT Study

2014년 2월 24일 10시 22분 39초
PHYS.P-429 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
4월 16일 (수요일) 16:00~19:00
저자 및
조대흠, 박영근, Kang baotao, 문종훈, 김선경, SHIHU, 이진용*
성균관대학교 화학과, Korea

The intramolecular magnetic coupling constant (J) of 9 diradicals (i-ix) coupled with an aromatic ring were investigated by means of unrestricted density functional theory (DFT) calculations [B3LYP/6-311++G(d,p)]. For those diradicals, the linear correlation was found between the calculated and experimental J values on the basis of results of the linear regression analysis. In this study, we suggest that the value of slope (0.380) of linear regression can be used as scaling factor for estimating the accurate J values. In fact, DFT calculations overestimate the J values significantly. By applying this scaling factor to the calculated J values, we can predict the reliable J values of four DTDA diradicals (x-xiii) coupled with an aromatic ring. It also found that certain scaling factors have a restricted application depending on the length of a coupler unit. In conclusion, this approach, which uses a scaling factor, can be used to estimate the accurate J values for diverse diradical systems coupled with a particular coupler using DFT calculations.

Figure 1. Correlation between calculated and experimental J values (cm-1) for 9 diradicals (i-ix) coupled with an aromatic ring.