Molecular Structural Characterization and Quantitative Prediction of Reduced Ion Mobility Constants for Diversified Organic Compounds

摘要

Based on two-dimensional topological structures=a novel molecular electronega- tivity interaction vector with hybridization (MEHIV) was developed to describe atomic hybri- dization state in different molecular environments. Five quantitative models by MEHIV cha- racterization and multiple linear regression modeling were successfully established to predict reduced ion mobility constants (K0) of alkanes=aromatic hydrocarbons=fatty alcohols=fatty aldehydes and ketones and carboxylic esters. The correlation coefficients Rcv by leave-one-out cross-validation are 0.792=0.787=0.949=0.972 and 0.981=respectively=and the standard deviations SDcv are 0.067=0.086=0.064=0.043 and 0.042=respectively. These results suggested that MEHIV is an excellent topological index descriptor with many advantages such as straightforward physicochemical meaning=high characterization competence=convenient expan- sibility and easy manipulation.