- 期刊
預測高級正烷烴類的分子拓樸部分指數的工具－黃-林-鄭三角形
Prediction of Partial Index Value of Molecular Topology of Normal Alkanes by Huang-Lin-Cheng's Triangle
摘要
黃-林-鄭三角形為一種用來快速預測高級正烷烴類分子拓樸指數(MTI)中拓樸部分指數(MTPI)的工具。本研究發展以類似二項式定理巴斯卡三角形(Pascal triangle)預測多階二項式係數值方法，來預測高級正烷烴類的分子拓撲指數中拓樸部分指數。研究中首先陳列出物質之化學分子結構，分別演算與建構分子結構圖之距離矩陣(D)、鄰接物矩陣(A)、價數矩陣(V)，並再建構MTI = V (D + A)；其次，從建構程序中加以分析，獲得分子拓樸部分指數(MTPI)，再藉由排列程序，獲得關連性規則存在，即是由甲烷(C_1)分子至較大正烷烴類(C_n)分子間，每個正烷類分子的分子拓樸部分指數的首項(第一項)、次項(第二項)、次中項(第n-1項)、末項(第n項)值，均分別以2,4,5,7,9,11,13,……的遞增值預測獲得。本方法可快速正確預測高級正烷類分子拓樸指數值至113烷，而對照從實驗演算獲得之分子拓樸指數值其準確率可達到100%，即誤差為零。
並列摘要
This study developed a method, namely Huang-Lin-Cheng’s triangle, to investigate and predict the partial index value of molecular topology (MTPI) in molecular topological index (MTI) of normal alkanes. The current approach is based on the binomial theorem, Pascal triangle. In this study, the molecular structure of normal alkane shown in the text was determined and the distance matrix (D), adjacency matrix (A), and the valency matrix (V) of the molecular structures were calculated and built. Then, V was multiplied by the sum of D and A, providing a consistent expression, then the MTI is equal to V(D+A). The relation of partial index value of molecular topology (MTPI) shown from methane (C_1), small molecule, to larger alkanes (C_n) were constructed. The predicted MPTI of normal alkanes up to 113 carbons was compared with the experimental reference values. The range of error is in the estimated median of the experimental reference values, showing the high accuracy of this predictive method.