Electronic Structure, Spectroscopic (IR, Raman, UV-Vis, NMR), Optoelectronic, and NLO Properties Investigations of Rubescin E (C31H36O7) Molecule in Gas Phase and Chloroform Solution Using Ab Initio and DFT Methods
Quantum chemical methods were used to study the electronic structure and some physicochemical properties of Rubescin E molecule. Good agreement with experiment was found for J3H-H coupling constant, IR, 1H NMR, and 13C NMR. The excitation energy and oscillator strength calculated by TD-DFT also comp...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Wiley
2019-01-01
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| Series: | Advances in Condensed Matter Physics |
| Online Access: | http://dx.doi.org/10.1155/2019/4246810 |
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