Lizhi Jiang

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The conductivity and nonlinear optical properties of isonaphtothiophene (INT)(n) are investigated by quantum chemical techniques. The conducting properties of (INT)(n) are examined by density of states (DOS) and local DOS analyses. As the chain length n increases, the geometrical conformations of (INT)(n) changed, and the energy gap suddenly decreases. The(More)
In this study, we developed a method to interpret the mechanism of acceleration for Menshutkin-type reactions in solutions theoretically, from the orbital interaction view, utilizing the through-space/bond (TS/TB) interaction analysis in the polarizable continuum model (PCM). Different method levels were tested to determine the substituent effects on the(More)
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