Theoretical studies (DFT) on hydrogen bonded liquid crystal derived from 4-amino and 4-dodecyloxy benzoic acids
| Autor: | V. N. Vijayakumar, T. Vasanthi, V. Balasubramanian |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
010302 applied physics
Materials science Dimer Intermolecular force Binding energy 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences Bond length chemistry.chemical_compound Crystallography Monomer chemistry 0103 physical sciences Molecule Molecular orbital 0210 nano-technology Natural bond orbital |
| Zdroj: | Materials Today: Proceedings. 47:1724-1730 |
| ISSN: | 2214-7853 |
| Popis: | Hydrogen bonded liquid crystal (HBLC) complex was obtained from the combination of 4-Amino benzoic acid (ABA) and mesogenic 4-(Dodecyloxy) benzoic acid (12OBA). The HBLC molecular structure was optimized by B3LYP/6-311G basis set (d, p). The O-H⋯O bond angle, bond length and electrostatic potential (ESP) had been studied by DFT. The natural bonding orbital (NBO) reveals the intermolecular charge transfers within the molecules, and the monomer I, monomer II and dimer O-H⋯O intermolecular stabilization energy were analysed. Further, the band gap energy for monomer I (4.275 eV), monomer II (4.559 eV) and dimer (4.745 eV) were calculated by Homo-Lumo. Mulliken analysis shows the clear evidence of the charge distribution between the molecules. Thermochemistry properties, O-H⋯O binding energy, collision diameter and chemical parameters were also computed by Gaussian 16 programme. Computational studies were performed to identify the nature of HBLC complex and its possible applications in the field of optoelectronics. |
| Databáze: | OpenAIRE |
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