A DFT study of the hexene radical cations molecular and hyperfine structures

作者：Zhao YY^*; Liu YJ; Wu YF; Zheng SJ

来源：Acta Chimica Sinica, 2002, 60(11): 1957-1964.

• hexene radical cation
• DFT B3LYP
• hyperfine structure

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.

• 出版日期2002-11
• 单位河北师范大学