Studies on computational chemistry and complexation behavior between Poly(styrene-co-methacrylic acid) and Poly(styrene-co-4-vinylpyridine)

Computational approaches plays a dynamic role in the variety of modules for quantum mechanical (QM) and molecular mechanical (MM) simulations by Gaussian (R) 09 software. In this work complexation behavior has been investigated between different composition of poly styrene-co-methacrylic acid (SMA) and poly styrene-co-4-vinylpyridine (S4VP). Polymer-polymer complexations performed by semi-empirical methods are DFT (B3LYP, RHF) levels of theory via 6-31G (R) basis set. Quantitative interaction analyzed by different techniques such as optimization of conformers, binding energy of blend polymers through Hartree-Fock (HF), hydrogen non-polar bond distance, spectrum of IR/UV-Vis spectroscopy at MM & QM model, and the excitation energy at quantum mechanical level change into wavelength contains a number of absorption bands (200, 261.17, 250, 300, 350 nm). In this research an impact on miscibility complexation was also observed in polymers blend system followed by hydrogen-bonding SMA and S4VP (QM = 6.40, MM = 17.25). This research further confirmed the Hydrogen-bonding connections between carboxylic and pyridine clusters in different areas (MM = 3200cm(-1), QM = 3400cm(-1)) by a qualitative analysis through IR. Furthermore it is observed that QM methods provide distinct data as compared to MM methods, however it is worth mentioning that QM methods produce more reliable data of different properties of the system.