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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| Format: | Article |
| Language: | English |
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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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| author | Richard Arnaud Yossa Kamsi Geh Wilson Ejuh Fidèle Tchoffo Pierre Mkounga Jean-Marie Bienvenu Ndjaka |
| author_facet | Richard Arnaud Yossa Kamsi Geh Wilson Ejuh Fidèle Tchoffo Pierre Mkounga Jean-Marie Bienvenu Ndjaka |
| author_sort | Richard Arnaud Yossa Kamsi |
| collection | DOAJ |
| description | 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 complement with experiment. Large values were obtained for dipole moment, polarizability, first static hyperpolarizability, electric susceptibility, refractive index, and dielectric constant, meaning that Rubescin E has strong optical and phonon application and can be a good candidate as NLOs material. The 3D analysis of the title molecule leads us to the conclusion that electron can easily be transferred from furan to tetrahydrofuran ring. The global reactivity descriptors were evaluated. Mulliken, ESP, and NBO charges comparisons were carried out and described. |
| format | Article |
| id | doaj-art-20086d61576d4f1ba9d228416ddbb7d3 |
| institution | Kabale University |
| issn | 1687-8108 1687-8124 |
| language | English |
| publishDate | 2019-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Advances in Condensed Matter Physics |
| spelling | doaj-art-20086d61576d4f1ba9d228416ddbb7d32025-02-03T07:24:40ZengWileyAdvances in Condensed Matter Physics1687-81081687-81242019-01-01201910.1155/2019/42468104246810Electronic 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 MethodsRichard Arnaud Yossa Kamsi0Geh Wilson Ejuh1Fidèle Tchoffo2Pierre Mkounga3Jean-Marie Bienvenu Ndjaka4University of Yaounde I, Faculty of Science, Department of Physics, P.O. Box 812, Yaounde, CameroonCETIC (Centre d’Excellence Africain en Technologies de l’Information et de la Communication), Université de Yaoundé I, B.P. 8390, Yaoundé, CameroonUniversity of Yaounde I, Faculty of Science, Department of Physics, P.O. Box 812, Yaounde, CameroonUniversity of Yaounde I, Faculty of Science, Department of Chemistry, P.O. Box 812, Yaounde, CameroonUniversity of Yaounde I, Faculty of Science, Department of Physics, P.O. Box 812, Yaounde, CameroonQuantum 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 complement with experiment. Large values were obtained for dipole moment, polarizability, first static hyperpolarizability, electric susceptibility, refractive index, and dielectric constant, meaning that Rubescin E has strong optical and phonon application and can be a good candidate as NLOs material. The 3D analysis of the title molecule leads us to the conclusion that electron can easily be transferred from furan to tetrahydrofuran ring. The global reactivity descriptors were evaluated. Mulliken, ESP, and NBO charges comparisons were carried out and described.http://dx.doi.org/10.1155/2019/4246810 |
| spellingShingle | Richard Arnaud Yossa Kamsi Geh Wilson Ejuh Fidèle Tchoffo Pierre Mkounga Jean-Marie Bienvenu Ndjaka 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 Advances in Condensed Matter Physics |
| title | 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 |
| title_full | 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 |
| title_fullStr | 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 |
| title_full_unstemmed | 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 |
| title_short | 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 |
| title_sort | 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 |
| url | http://dx.doi.org/10.1155/2019/4246810 |
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