Publications scientifiques
R.A. Yossa Kamsi* (Auteur correspondant)
Geh Wilson Ejuh
Autres affiliations : Université de Dschang · University of Bamenda
Tchoffo Fidele
J.M.B. Ndjaka
Advances in Condensed Matter Physics
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 <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" id="M1"><mml:mrow><mml:msub><mml:mrow><mml:mmultiscripts><mml:mrow><mml:mi mathvariant="normal">J</mml:mi></mml:mrow><mml:mprescripts/><mml:none/><mml:mrow><mml:mn mathvariant="normal">3</mml:mn></mml:mrow></mml:mmultiscripts></mml:mrow><mml:mrow><mml:mi mathvariant="normal">H</mml:mi><mml:mtext>-</mml:mtext><mml:mi mathvariant="normal">H</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math> coupling constant, IR, 1 H NMR, and 13 C 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.
