摘要
根据分子中成键原子的结构特征及和其他原子的连接状况,提出新的原子点价iδ,并在邻接矩阵的基础上建构了新的连接性指数mJ,研究了其中的0J1、J与100个脂肪酯分子在4种不同固定相(SE-30,OV-7,DC-710,OV-25)上的Kováts保留指数RI的定量结构—保留相关关系.研究结果表明,0J1、J、N与酯的保留指数有良好的相关性,相关系数分别为0.996 2,0.992 2,0.993 5,0.989 9,并建立了100个酯在4种不同极性固定相上400个气相色谱保留指数的统一模型:RI=606.701 6-271.283 60J-25.559 21J+297.738 4N+5.757 1CP,R=0.992 8,用该模型计算的酯的保留指数与实验值接近,平均相对误差为1.94%,并用Jackknife方法对该模型的稳健性进行了检验.
On the basis of adjacency matrix, A novel connectivity index m J is constructed from an approved atomic valence δi, which bases on the structural characteristic bonding atom i and the connectivity with the adjacency atoms, and with 0J, 1J quantitative relatiomhips between structure and kovats retention indices of 100 esters on four different stationary phases （SE-30,OV-7,DC-710,OV-25） are studied. It has been demonstrated that 0J 1J and N have good correlation for Kovats retention indices of esters, and the correlative coefficient are 0. 996 2, 0. 992 2, 0. 993 5, 0. 989 9, respectively. The overall model of 400 kovats retention indices for 100 esters on four stationary phases of different polarities are constructed： RI= 606.701 6 - 271. 283 6 0 J - 25. 559 2 1J ＋ 297. 738 4 N ＋ 5. 757 1 CP, R = 0. 992 8. The calculated data by this model are in good agreement with the experimental data, and the mean relative deviation is 1.94%. Furthermore, a modified Jackknife＇s test is performed to validate the model robustness.
出处
《湖南师范大学自然科学学报》
EI
CAS
北大核心
2006年第4期53-56,共4页
Journal of Natural Science of Hunan Normal University
基金
江苏省高校自然科学基金项目(05KJD150221)
徐州教育学院院长基金资助项目(2006HX03)
