Computational studies of Distinct Anilines for Electrooptical properties

Abstract

Abstract Significant studies of anilines reported biological activities like oxidation, polymerization, arylation, alkylation, protonation, conformation for photophysical and electrochemical properties using experimental and computational studies like CNDO, MINDO, PCILO that arise due to charge transfer interaction. These interactions still provide enough scope with analysis using electron density method to determine physical, chemical and electrooptical properties. The present work attributes family of anilines-aniline(AN), p-chloroaniline(CAN) and p-nitroaniline(NAN) with experimental studies like FTIR and FT Raman and Computational studies with Gauss View4.1 package using B3LYP–basis set 6-311++(d, p) for electrooptical properties. Interpretation of experimental spectra of FTIR and FT Raman confirm the wave numbers are in specified range corresponding to functional group and fingerprint regions. It is observed that intensity of the wave numbers in Raman spectra are reduced in comparison with infrared spectra. Molecular structures are visualized with molecular editor Avogadro for molecular properties. Computational studies are performed for optimized structures wherein the computed infrared spectra and Raman spectra are in agreement with experimental spectra. Studies of charge transfer interactions determine properties like dipole moment, EHomo, ELumo, energy gap, electrophilicity index, polarization and first order hyperpolarizability. A feature of work is NAN possess greater tendency in charge transfer interaction with reduced energy gap, high polarizability and first order Hyperpolarizability that enable to form complex for optical materials and devices.