Octamethoxydibenzochrysene: isolation and X-ray crystallographic characterization of a twisted polyaromatic cation radical
Octamethoxydibenzochrysene: isolation and X-ray crystallographic characterization of a twisted polyaromatic cation radical
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DOI：
10.1039/b903133b
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发表时间：
2009-01-01
影响因子：
4.9
通讯作者：
Rathore, Rajendra
中科院分区：
文献类型：
--
作者：
Navale, Tushar S.;Zhai, Linyi;Rathore, Rajendra
八甲基氧基二苯并芘(3)阳离子自由基的分离和x射线晶体结构的测定以及DFT计算使我们能够描述证据，证明基于HOMO的最大键定位和反键特征可以预测多芳烃的复杂结构变化（即各种键的伸长和缩短）。
The isolation and X-ray crystal structure determination of octamethoxydibenzochrysene (3) cation radical together with DFT calculations allow us to delineate evidence that the complex structural changes (i.e. elongation and shortening of various bonds) in a polyaromatic hydrocarbon can be predicted based on the positioning of the largest bonding and antibonding character of the HOMO.