Physical, chemical, optical and insulating properties of alkyl benzoic acid derivatives liquid crystal due to extension alkyl chain (CNH2N+1) length: A DFT study
oleh: Mishra Mirtunjai, Kumar Narinder, Thapa Khem B., Rawat B.S., Dhyani Reena, Singh Devendra, Kumar Devesh
| Format: | Article |
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| Diterbitkan: | University of Kragujevac, Faculty of Science 2023-01-01 |
Deskripsi
The aim of this paper was to analyze the structure, vibrations and to do global analyses of molecules of p-n-alkyl benzoic acid (nBAC). The energy, IR, and Homo-Lumo optimised parameters were calculated using a density functional method. The global reactivity descriptors of molecules, including electro-negativity, electron affinity, ionisation potential, global softness, chemical potential, and energy gaps is further shown by band gap value drops. It offers important details on the stability of nBAC molecules (n=4,5,6,7,8,9). It has been demonstrated that the molecular series displays the energy of an isolated molecule as the length of the alkyl chain rises. The molecular series is useful for insulating applications since it also has a high band gap.