Artículo
Theoretical and experimental study of a novel psolaren derivate: (E)-9-(3,4 dimethylpent-2-enyloxy)-7H-furo[3,2-g]chromen-7-one
Turbay, S.; Piro, Oscar Enrique
; Echeverría, Gustavo Alberto
; Navarro, A.; Fernández Liencres, M.P.; Fortuna, Antonio Mario; Tuttolomondo, María Eugenia
Fecha de publicación:
04/2014
Editorial:
Pergamon-Elsevier Science Ltd
Revista:
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
ISSN:
1386-1425
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
A new psolaren derivate, (E)-9-(3,4-dimethylpent-2-enyloxy)-7H-furo[3,2-g]chromen-7-one, has been isolated and characterized by experimental and theoretical methodologies. The solid state molecular structure has been determined by X-ray diffraction methods. The substance crystallizes in the monoclinic P21/c space group with a = 4.2389(5), b = 26.090(3), c = 12.482(1) Å, b = 96.990(9), and Z = 4 molecules per unit cell. The crystal structure shows the molecule fused phenyl and hetero-cycle rings to be coplanarwith each other. Ab initio(MP2) and DFT methods have been used to predict the molecular structure in the isolated molecule approximation and the results compared with the experimental data. The MP2/6-311G(d,p) calculations are in good agreement with the X-ray results. The calculatedHOMO?LUMOenergy gap shows that the intra-molecular charge transfer could easily occur, a prediction closely related to the observed bioactivity of this new compound. In addition, the infrared absorption and Raman dispersion spectra were recorded and an assignment of the observed spectral features to molecular vibrations was made. The vibrational study was assisted by quantum chemistry calculations at theMP2and DFT level, which provided theoretical mode frequencies. The study was completed by natural bond orbital (NBO) analysis.
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Articulos(IFLP)
Articulos de INST.DE FISICA LA PLATA
Articulos de INST.DE FISICA LA PLATA
Citación
Turbay, S.; Piro, Oscar Enrique; Echeverría, Gustavo Alberto; Navarro, A.; Fernández Liencres, M.P.; et al.; Theoretical and experimental study of a novel psolaren derivate: (E)-9-(3,4 dimethylpent-2-enyloxy)-7H-furo[3,2-g]chromen-7-one; Pergamon-Elsevier Science Ltd; Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy; 123; 4-2014; 71-77
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