论文部分内容阅读
对近80种自行合成的硫逐及硫赶磷酸酯类化合物进行了31PNMR谱的测定,提出了一个经验方程、一套化学位移参数和立体电子效应参数,比较准确地计算了它们的31P化学位移.其计算值与测定值的平均误差为±0.096,标准偏差为±0.13.同时,就取代基的电负性、键角和立体电子效应等因素对31P化学位移的影响作了理论上的探讨.
Nearly 80 self-synthesized sulfur-sulfur and sulfur-phosphorus-containing compounds were measured by 31P NMR spectroscopy. An empirical equation, a set of chemical shift parameters and three-dimensional electron effect parameters were proposed and their 31P chemical shifts were calculated more accurately . The average error between calculated and measured values was ± 0.096 with a standard deviation of ± 0.13. At the same time, the effects of substituent electronegativity, bond angle and three-dimensional electron effect on the chemical shift of 31P have been theoretically discussed.