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
Joint Authors
Ndjaka, J. M. B.
Tchoffo, F.
Ejuh, G. W.
Yossa Kamsi, Richard Arnaud
Mkounga, Pierre
Source
Advances in Condensed Matter Physics
Issue
Vol. 2019, Issue 2019 (31 Dec. 2019), pp.1-22, 22 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2019-01-02
Country of Publication
Egypt
No. of Pages
22
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Yossa Kamsi, Richard Arnaud& Ejuh, G. W.& Tchoffo, F.& Mkounga, Pierre& Ndjaka, J. M. B.. 2019. 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،Vol. 2019, no. 2019, pp.1-22.
https://search.emarefa.net/detail/BIM-1117666
Modern Language Association (MLA)
Yossa Kamsi, Richard Arnaud…[et al.]. 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 No. 2019 (2019), pp.1-22.
https://search.emarefa.net/detail/BIM-1117666
American Medical Association (AMA)
Yossa Kamsi, Richard Arnaud& Ejuh, G. W.& Tchoffo, F.& Mkounga, Pierre& Ndjaka, J. M. B.. 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. 2019. Vol. 2019, no. 2019, pp.1-22.
https://search.emarefa.net/detail/BIM-1117666
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1117666