Optical, Fluorescence with quantum analysis of hydrazine (1, 3-Dinitro Phenyl) by DFT and Ab initio approach
| Autor: | R. Madivanane, G. Velmurugan, D. Cecily mary glory, M. Venkatachalapathy, K. Sambathkumar, S. Nithiyanantham, N. Rajkamal, R. Gayathri |
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| Jazyk: | angličtina |
| Rok vydání: | 2018 |
| Předmět: |
Oscillator strength
Ab initio 02 engineering and technology Crystal structure FMO analysis 010402 general chemistry NLO 01 natural sciences DFT Spectral line Analytical Chemistry HDP Inorganic Chemistry Crystal RAMAN Molecule HRXRD Spectroscopy Diffractometer STABILITY Chemistry Organic Chemistry 021001 nanoscience & nanotechnology NMR FORCE-FIELDS 0104 chemical sciences CRYSTALS MOLVIB IR Physical chemistry Density functional theory HOMO-LUMO VIBRATIONAL-SPECTRA 0210 nano-technology |
| Zdroj: | IndraStra Global. |
| ISSN: | 2381-3652 |
| Popis: | Experimental and computational study of molecular structure, vibrational and UV-spectral analysis of Hydrazine (1, 3-Dinitrophenyl) (HDP) derivatives. The crystal was grown by slow cooling method and the crystalline perfection of single crystals was evaluated by high resolution X-ray diffractometry (HRXRD) using a multicrystal X-ray diffractometer. Fluorescence, FT-IR and FT-Raman spectra of HDP crystal were recorded. The assignments of the vibrational spectra have been carried out with the help of normal co-ordinate analysis (NCA) followed by scaled quantum force field methodology (SQMFF). NMR studies have confirmed respectively the crystal structure and functional groups of the grown crystal. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) result complements the experimental findings. The calculated MESP, UV, HOMO-LUMO energies show that charge transfer done within the molecule. And various thermodynamic parameters are studied. Fukui determines the local reactive site of electrophilic, nucleophilic, descriptor. (C) 2017 Elsevier B.V. All rights reserved. |
| Databáze: | OpenAIRE |
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