Physical, chemical, optical and insulating properties of alkyl benzoic acid derivatives liquid crystal due to extension alkyl chain (CNH2N+1) length: A DFT study

The aim of this paper was to analyze the structure, vibrations and do global analyses molecules p-n-alkyl benzoic acid (nBAC). energy, IR, Homo-Lumo optimised parameters were calculated using a density functional method. reactivity descriptors molecules, including electro-negativity, electron affinity, ionisation potential, softness, chemical energy gaps is further shown by band gap value drops. It offers important details on stability nBAC (n=4,5,6,7,8,9). has been demonstrated that molecular series displays an isolated molecule as length alkyl chain rises. useful for insulating applications since it also high gap.