INQUINOA   21218
INSTITUTO DE QUIMICA DEL NOROESTE
Unidad Ejecutora - UE
artículos
Título:
QUANTUM CHEMICAL STUDIES ON MOLECULAR STRUCTURE, SPECTROSCOPIC (IR, RAMAN, UVVIS), NBO AND HOMO-LUMO ANALYSIS OF 1-BENZYL-3-(2-FUROYL) THIOUREA
Autor/es:
DIEGO M. GIL ; M.E. DEFONSI LESTARD; O. ESTÉVEZ-HERNÁNDEZ; J. DUQUE ; E. REGUERA
Revista:
SPECTROCHIMICA ACTA. PART A, MOLECULAR AND BIOMOLECULAR SPECTROSCOPY.
Editorial:
PERGAMON-ELSEVIER SCIENCE LTD
Referencias:
Año: 2015 vol. 145 p. 553 - 562
ISSN:
1386-1425
Resumen:
Vibrational and electronic spectra for 1-benzyl-3-(2-furoyl) thiourea were calculated by using density
functional method (B3LYP) with different basis sets. The complete assignment of all vibrational modes
was performed on basis of the calculated frequencies and comparing with the reported IR and Raman
spectra for that thiourea derivative. UV?visible absorption spectra of the compound dissolved in methanol
were recorded and analyzed using time dependent density functional theory (TD-DFT). The calculated
values for the geometrical parameters of the title compound are consistent with the ones reported from
XRD studies. The stability of the molecule, related to hyper-conjugative interactions, and electron
delocalization were evaluated using natural bond orbital (NBO) analysis. Intra-molecular interactions
were studied by AIM approach. The HOMO and LUMO analysis are used to determine the charge transfer
within the molecule. Molecular electrostatic potential map was performed by the DFT method.
2015 Elsevier B.V. All rights reserved.