| Autor: |
Chandran, Senthilkumar, Elavarasi, C., James, G. John, Srinivasan, M., Ramasamy, P., Magesh, M. |
| Předmět: |
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| Zdroj: |
Journal of Materials Science: Materials in Electronics; Aug2021, Vol. 32 Issue 15, p20698-20709, 12p |
| Abstrakt: |
The organic crystal of p-aminoazobenzene has been grown using slow evaporation technique. The cell parameters of the harvested crystal have been characterized by X-ray diffraction analysis. The UV–VIS–NIR spectrum shows that there is no considerable absorption after 580 nm. The number of modes of vibrations has been found out using experimental and theoretical analyses. Using the Hirshfeld surface analysis, different intermolecular interactions are identified. The HOMO–LUMO shows that there is charge transfer take place within the molecule. Natural bond analysis (NBO) is used to determine the electron delocalization and conjugative interactions. Mulliken charge distribution reveals that the C3 and C6 atoms have a positive charge value when compared to other carbon atoms. Using the density of states (DOS) bonding and antibonding orbitals are executed. Molecular electrostatic potential (MEP) gives information about the hydrogen atom attached to the nitrogen atom have more positive potential. TGA/DTA has also performed for p-aminoazobenzene to find out the thermal stability. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
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