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Scaling Approach for Intramolecular Magnetic Coupling Constants of Organic Diradicals

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journal contribution
posted on 25.04.2013, 00:00 by Kyoung Chul Ko, Daeheum Cho, Jin Yong Lee
The intramolecular magnetic coupling constants (J) of 9 diradicals (iix) 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.

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