New approach: Solvent effects of benzaldehyde in aliphatic alcohol solvents with FT-IR spectroscopy and augmented vertex-adjacency matrices

Abstract

In this study of benzaldehyde (BNZ) in 7 aliphatic alcohol solvents, were undertaken to investigate the solvent/solute interaction with Fouirer Transform Infrared Spectroscopy (FT-IR), BNZ produced carbonyl group stretching vibration frequencies (ν(C=O)1 and ν(C=O)2). In the present paper, ν(C=O)1 and ν(C=O)2 of BNZ are observed and correlated with the solvent acceptor number (AN), dipolarity/polarizability (π*), hydrogen-bond donor acidity (α), hydrogen-bond acceptor basicity (β), solvent polarity parameter [ET(30)], KBM parameter ƒ(ε), boiling point (bp) and the linear solvation energy relationship (LSER) using single and multiple regression analysis. All calculations were performed for ν(C=O)1 and ν(C=O)2 and compared. ν(C=O)1 was believed to correspond to a single hydrogen bonded BNZ-alcohol complex, while ν(C=O)2 was believed to correspond to a multiple hydrogen bonded BNZ-alcohol complex and multiple hydrogen-bonded alcohol molecules. It was seen that LSER equation as multiple regression analysis was better than single regression analysis in explaining solute-solvent interactions due to the higher correlation coefficients obtained. The correlations of a set of the mathematical characteristics of the augmented vertex-adjacency matrices (AV-AM) obtained by the chemical structure of BNZ with solvent parameters and ν(C=O) were investigated. It was determined that the correlation factors (R2 > 0.999) of the multiparameter regression models obtained using the matrix results were higher than the correlation factors (R2 > 0.99) of the LSER equations including solvent parameters.