HYPERFINE COUPLING CONSTANTS OF FLUORINATED BENZENE RADICAL CATIONS: A DFT B3LYP AND MP2 STUDY

HONG-YAN XIAO,YA-JUN LIU,WEI-HAI FANG,RUO-ZHUANG LIU,MASARU SHIOTANI

JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY（2011）

引用 3|浏览7

暂无评分

摘要

The EPR spectra of a series of fluorinated benzene radical cations were first-time assigned by MP2//B3LYP quantum chemical calculations. Most of the calculated values are in agreement with the experimentally observed ones. The hyperfine structures of some cations with near-degenerated states were well assigned with the help of extra QCISD calculations.

查看译文

关键词

Fluorinated benzene radical cation,hyperfine coupling constant,B3LYP,MP2

AI 理解论文

溯源树

样例

生成溯源树，研究论文发展脉络

Chat Paper

正在生成论文摘要