Vibrational spectra, electronic properties and effect of alkyl chain length on chemical stability of nematogens – A comparision using DFT and HF methods

Abstract

ABSTRACTThe vibrational spectra of lower homologous series of nematogenic p-n-alkylbenzoic acids (nBAC) with 4 (4BAC) and 5 (5BAC) carbon atoms in the alkyl chain have been investigated using the Density Functional Becke3-Lee-Yang-Parr (B3LYP) level with the basis set 6–31++G(d.p) and Hartree Fock (HF) with the same basis set. The observed vibrational spectra has been resolved and assigned in detail for comparision with both the molecules. These results indicate that DFT and HF values are slightly different at both the level. A comparision of electronic properties such as HOMO (EHOMO), LUMO (ELUMO) energies, energy gap (Eg), ionization potential (I), electron affinity (A), electro negativity (χ), chemical hardness (η), electronic chemical potential (μ), electrophilicity index (ω), and softness (S) has been made. It has been observed that decrement occurred in the energy band gap value of isolated molecule with increment in alkyl chain length. This provides valuable information regarding the stability of liquid crystal materials.