Experimental and computational insights into the synthesis and characterization of a novel Schiff base ligand 2, 2′-[(1z, 14e)-2, 5, 8,11,14-pentaazapentadeca-1, 14-diene-diyl] diphenol
| Autor: | B. Logeswaran, V. Nivetha, V. Santhanam, S. Kaleeswaran, V. Ragavendran |
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| Rok vydání: | 2021 |
| Předmět: |
010302 applied physics
Schiff base Computer science 020206 networking & telecommunications 02 engineering and technology General Medicine 01 natural sciences chemistry.chemical_compound symbols.namesake Fourier transform chemistry 0103 physical sciences 0202 electrical engineering electronic engineering information engineering symbols Proton NMR Molecule Physical chemistry Molecular orbital Density functional theory Physics::Chemical Physics Fourier transform infrared spectroscopy Natural bond orbital |
| Zdroj: | CSI Transactions on ICT. 9:71-81 |
| ISSN: | 2277-9086 2277-9078 |
| DOI: | 10.1007/s40012-020-00322-3 |
| Popis: | A novel Schiff base of N1,N5-Bis(salicylidene) tetraethylene pentamine (BSTEPA) was synthesized by using reflux method. The prepared molecule has been characterized using 1H NMR and IR spectral methods. The complete vibrational characterization of the molecule was performed using experimental (FTIR and FT-Raman) spectra and calculations at Density Functional Theory (DFT) level. In order to perform a detailed vibrational spectroscopic analysis of BSTEPA, Fourier Transform Infrared (FTIR) and Fourier Transform Raman (FT-Raman) spectra were recorded in condensed phase and used as such. Density Functional Theory calculations in the B3LYP/6-31G** level have been carried out on the title molecule in order to determine the optimized geometry and vibrational wavenumbers. The ultraviolet visible (UV–Vis) spectra of BSTEPA were recorded in the range of 300–500 nm for various solvents. The natural bond orbital and frontier molecular orbital analyses were also performed at same DFT level of calculations. |
| Databáze: | OpenAIRE |
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