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공공누리This item is licensed Korea Open Government License

Title
Scaling Approach for Intramolecular Magnetic Coupling Constants of Organic Diradicals
Author(s)
고경철
Publication Year
2013-04-04
Abstract
The intramolecular magnetic coupling constants (J) of 9 diradicals (i−ix)
coupled with an aromatic ring were investigated by means of unrestricted density
functional theory (DFT) calculations [UB3LYP/6-311++G(d,p)]. For these diradicals, a
remarkable linear relationship between the calculated and experimental J values was found.
In this study, we suggest that the slope (0.380) of the linear relationship can be utilized as
a scaling factor for estimating J values. By applying this scaling factor and calculating J
values, we could predict the reliable J values of four dithiadiazolyl (DTDA) diradicals
coupled with an aromatic ring. It was also found that this scaling scheme shows a
dependence on the length of a coupler. Nevertheless, this scaling approach could be used
to estimate J values for diverse diradical systems coupled with a particular coupler by DFT
calculations.
Keyword
MagneticCoupling; OrganicDiradicals
Journal Title
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory
ISSN
1089-5639
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Appears in Collections:
7. KISTI 연구성과 > 학술지 발표논문
URI
https://repository.kisti.re.kr/handle/10580/14119
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