1,4-二氟丁二烯3种构型构象内转换过程的DFT研究

DFT Study on the Conformational Interconversion of The Three Isomers of 1,4-Difluorobutadiene

采用DensityFunctionalTheory(DFT)理论方法对 1,4 二氟丁二烯 (DFBD) 3种构型分子构象内转换过程的机理进行了研究 .用QST2方法找到构象内转化过程的过渡态 ,并通过内禀反应坐标 (IRC)计算加以论证 .计算结果表明 ,cis ,cis DFBD ,cis ,trans DFBD和trans ,trans DFBD3种构型分子构象内转换过程的势垒分别为 7.5 7,6 .6 0和 5 .86 (× 4 .19J·mol- 1)

The mechanisms of the conformational interconversion processes of 1,4 difluorobutadiene have been theoretically studied using density functional theory (DFT) with 6 31G(d,p) basis sets. The transition states were located with QST2 method and testified by Intrinsic Reaction Coordinate (IRC) calculations. The computational results suggest that the rotational barriers of the three isomers are 7.57×4.19J·mol -1 for cis,cis DFBD,6.60×4.19J·mol -1 for cis,trans DFBD and 5.86×4.19J·mol -1 for trans,trans DFBD respectively.