摘要
本文借助最大重迭杂化轨道理论研究了卤代甲烷系列分子的NMR自旋-自旋偶合常数和核四极偶合常数与结构的关系。较明确地反映了化学键性质和取代基对分子谱学性质的影响。
The maximum overlap method was used to study the relationship between the spectral properties and molecular structure in the halomethanes. Based on the theoretical analysis and comparative studies, the excellent linear relationship between the s-character of carbon in carbon-hydrogen bond and the NMR spin-spin coupling constants, nuclear quadrupole coupling constants were obtained. The results are in good agreement with the experimental values.
出处
《波谱学杂志》
CAS
CSCD
1990年第1期109-114,共6页
Chinese Journal of Magnetic Resonance
