title: Quantum chemical studies on molecular structure, spectroscopic (IR, Raman, UV-Vis), NBO and HOMO-LUMO analysis of 1-benzyl-3-(2-furoyl) thiourea.
abstract: 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.
authors: INQUINOA-UNT-CONICET, Instituto de Química Física, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, San Lorenzo 456, T4000CAN, San Miguel de Tucumán, Argentina. Electronic address: dmgil@fbqf.unt.edu.ar.
authors: Diego M
authors: DM
authors: Gil
authors: INQUINOA-UNT-CONICET, Instituto de Química Física, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, San Lorenzo 456, T4000CAN, San Miguel de Tucumán, Argentina.
authors: M E
authors: ME
authors: Defonsi Lestard
authors: IMRE, Instituto de Ciencia y Tecnología de Materiales, Universidad de La Habana, Zapata y G, Vedado, La Habana, Cuba; CICATA-IPN, Centro de Investigación en Ciencia Aplicada y Tecnología de Avanzada, Instituto Politécnico Nacional, Legaria 694, México, DF, Mexico.
authors: O
authors: O
authors: Estévez-Hernández
authors: IMRE, Instituto de Ciencia y Tecnología de Materiales, Universidad de La Habana, Zapata y G, Vedado, La Habana, Cuba; CICATA-IPN, Centro de Investigación en Ciencia Aplicada y Tecnología de Avanzada, Instituto Politécnico Nacional, Legaria 694, México, DF, Mexico.
authors: J
authors: J
authors: Duque
authors: CICATA-IPN, Centro de Investigación en Ciencia Aplicada y Tecnología de Avanzada, Instituto Politécnico Nacional, Legaria 694, México, DF, Mexico.
authors: E
authors: E
authors: Reguera
mesh_terms: D004583:Electrons; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D013890:Thiourea / Q000031:analogs & derivatives* / Q000737:chemistry; D014732:Vibration
chemical_list: D013890:Thiourea
keywords: 1-Benzyl-3-(2-furoyl) thiourea; AIM approach; DFT calculations; HOMO–LUMO; IR and Raman spectroscopy; NBO analysis