Correlation study between “structure and commencement temperature” of nematogenic mesomorphs having Azo-Ester linkage

Abstract

Correlation study between ‘commencement of Nematic Transition Temperature (NTT)’ and their ‘structural property data set’ is carry out. Stepwise backward regression analysis method is applied to find out good correlation between ‘transition temperature data set’ and ‘physical descriptors. Physical descriptors are selected on the basis of good r2-value and P-values with their respective NTTs. Data set of randomly selected 32 compounds is used as training set to obtain “Quantitative Structure and Property Relationship (QSPR) model”. Validation of derived QSPR equation is carried out on trial series as well as on test series. Average standard deviation of 5.93 for 32 compounds of trial set, and 7.09 for 11 compounds of test series is observed; between predicted NTTs and experimentally measured NTTs. Thus, it holds well on the data set of trial series and test series with comparative good degree of accuracy. Hence, derived QSPR equation can utilize to design new similar type mesomorphs having comparative low NTTs, so that they can be use at desired temperature.