己烯自由基阳离子的密度泛函理论研究

A DFT Study of the Hexene Radical Cations Molecular and Hyperfine Structures

使用密度泛函理论B3LYP方法和 6 31G(d ,p) ,6 31+G(d ,p) ,6 311G(d ,p)及 6 311+G(d ,p)基组 ,分别对 1 C6H+ 12 ,2 C6H+ 12 和 3 C6H+ 12 的各种构象进行了几何构型优化 ,并在B3LYP/ 6 311G(d ,p)水平上进行了频率分析计算 .在各优化构型上 ,使用B3LYP和MP2 (full)方法进行了超精细结构的计算 .计算的 3 C6H+ 12 的超精细偶合常数比以往的计算结果更好 ;1 C6H+ 12 和 2 C6H+ 12 的超精细偶合常数目前尚无实验数据报道 ,本计算预言了它们的超精细偶合常数和最稳定构型 .

A DFT B3LYP study on the 1-C6H12+, 2-C6H12+ and 3-C6H12+ radical cations has been carried out. The molecular geometries for various conformations of the three cations were optimized at the B3LYP/6-31G(d, p), BRYP/6-31 + G(d, p), B3LYP/6-311G(d, p) and B3LYP/6-311 + G(d, p) levels, and the frequency analysis calculations were performed at the B3LYP/6-311 G ( d, p) level. The most stable conformations are predicted for the three cations. Based on the B3LYP/6-311G(d, p) geometries, the proton isotropic hyperfine coupling constants (hfcc's) were calculated at the B3LYP/6-311G(d, p) and MP2(full)/6-311G(d, p) levels. The calculated bfcc results for 3-C6H(12)(+) are in good agreement with experiment and more accurate than the previous theoretical results. No experimental hfcc data are available for either 1-C6H12+ or 2-C6H12+. The hfcc's values and the most stable structures for both 1-C6H12+ and 2-C6H12+ are predicted in the present work.