Quantum chemical studies on molecular structure, spectroscopic (IR, Raman, UV–Vis), NBO and Homo–Lumo analysis of 1-benzyl-3-(2-furoyl) thiourea

Gil, Diego M.; Lestard, M.E. Defonsi; Estévez-Hernández, O.; Duque, J.; Reguera, E.

doi:10.1016/j.saa.2015.02.071

Cited by 48 publications

(29 citation statements)

References 45 publications

(63 reference statements)

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“…Every method yield similar root-mean-square deviations (RMSD) for bond distances (~ Å) while the difference between experimental and theoretical results for bond angles become more important. The prevalence for the S-shaped conformation is clearly established for different thioureas [36][37][38][39]. Figure 2 shows the optimized molecular structure of the title compound calculated at B3LYP/6-311++G(d,p) approximation.…”

Section: Computational Detailsmentioning

confidence: 98%

“…From the MEP it is evident that the negative charge covers the C=O and C=S groups and the positive region is over the hydrogen of the furan ring and over the hydrogen corresponding to the aromatic rings. For a parent thiourea reported recently, a large value of ΔEHOMO-LUMO band gap was obtained (3.865 eV) [39]. The highest occupied molecular orbital (HOMO) energy and the lowest unoccupied molecular orbital (LUMO) energy are very important parameters for quantum chemistry.…”

Section: Computational Detailsmentioning

confidence: 99%

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Structural, vibrational and electronic characterization of 1-benzyl-3-furoyl-1-phenylthiourea: an experimental and theoretical study

et al. 2015

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1-benzyl-3-furoyl-1-phenylthiourea is a thiourea derivative synthesized and characterized by means of vibrational spectroscopy (IR and Raman) multinuclear NMR ( 1 H and 13 C) and elemental analysis. The geometrical parameters of this compound obtained from XRD studies were compared with the calculated values [B3LYP/6-311++G(d,p)] showing a good agreement. As determined by XRD analysis performed previously, the title compound exhibits the U-shape conformation with the C=O and C=S double bonds in anticlinal geometry. This conformational feature is mainly dictated by the substitution degree on the thiourea core and the ability of forming and intramolecular N-H···O=C hydrogen bond. The UV-visible absorption spectra of the compound in methanol solution were recorded and analyzed using time dependent density functional theory (TD-DFT). Molecular stability was investigated by applying the natural bond (NBO) analysis. Intermolecular interactions were evaluated by means of AIM approach. The calculated HOMO and LUMO energies show that the charge transfer occurs in the molecule. The molecular electrostatic potential map was calculated by DFT method. Non-linear optical (NLO) behavior of the title compound was investigated by determining of electric dipole moment, polarizability α, and hyperpolarizability β using B3LYP/6-311++G(d,p) approximation.

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Section: Computational Detailsmentioning

confidence: 98%

Section: Computational Detailsmentioning

confidence: 99%

Structural, vibrational and electronic characterization of 1-benzyl-3-furoyl-1-phenylthiourea: an experimental and theoretical study

et al. 2015

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“…Their characteristics as versatile ligands allow them to form stable complexes [3,4]. Many reports have documented the ability of thioureas to coordinate transition metals such as Ni(II), Cu(II), Co(II), Fe(III) [5,6], Zn(II) [7], Pd(II) [8], and Ru(II) [9]. Their diversified use has received attention by various scientific communities including medical [10], analytical chemistry and metallurgy fields [11].…”

Section: Discussionmentioning

confidence: 99%

Crystal structure of bis(2-((allylcarbamothioyl)imino)-4-methylthiazol-3-ido-κ² N,S)palladium(II), C₁₆H₂₀N₆PdS₄

Jambi

2017

Zeitschrift Für Kristallographie - New Crystal Structures

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CCDC no.: 1545564The crystal structure is shown in the figure. The disorder in the ally moiety is omitted for clarity. Tables 1 and 2 contain details on crystal structure and measurement conditions and a list of the atoms including atomic coordinates and displacement parameters. Source of materialA mixture of K 2 [PtCl 4 ] (0.001 mol in distilled water), 1-allyl-3-(4-methylthiazol-2(3H)-ylidene)thiourea (0.002 mol in ethanol), was heated and stirred for 3 h. Then the solution was cooled to room temperature, filtered and washed. The resulting compound crystallized and was dried in a final step.

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“…Several regions of the FTIR spectra, recorded in KBr discs, are of interest for supporting the coordination via the sulfur atom: 3200-3400 cm −1 for ] N-H frequencies, 1500-1700 cm −1 for strong ] C�O and ] C-N frequencies, and finally, 1100-1250 cm −1 where strong absorption bands assigned to a combination of ] C-N and ] phenyl stretching frequencies can be found [54][55][56][57][58]. For example, the intensity and the position of the carbonyl stretching ] C�O at ∼1665 cm −1 are essentially the same in the IR spectra of 2a and 2b as in the free ligand 1. e medium intense band at 1350 cm −1 in the IR of ligand 1, assigned to ] C�S , is absent in the IR spectra of copper(I) complexes [34].…”

Section: Synthesismentioning

confidence: 99%

Discotic Liquid Crystals Based on Cu(I) Complexes with Benzoylthiourea Derivatives Containing a Perfluoroalkyl Chain

Iliş

Cı̂rcu

2018

Journal of Chemistry

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Mesomorphic three-coordinate copper(I) complexes ([Cu(BTU) 2 X], where X � Cl or Br) based on a new N-benzoylthiourea (BTU) ligand with two decyloxy and one perfluorooctyl groups at its periphery were designed and prepared. e BTU ligand coordinates via the S atom in a neutral monodentate fashion as confirmed by IR and NMR spectroscopy data. e liquid crystalline behavior of these copper(I) complexes was investigated by a combination of polarized optical microscopy (POM), differential scanning calorimetry (DSC), and X-ray diffraction analysis (XRD), while their thermal stability was studied by thermogravimetric analysis (TGA). ese new copper(I) complexes have mesomorphic properties and exhibit a hexagonal columnar mesophase over a large temperature range, more than 100°C.

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Quantum chemical studies on molecular structure, spectroscopic (IR, Raman, UV–Vis), NBO and Homo–Lumo analysis of 1-benzyl-3-(2-furoyl) thiourea

Cited by 48 publications

References 45 publications

Structural, vibrational and electronic characterization of 1-benzyl-3-furoyl-1-phenylthiourea: an experimental and theoretical study

Structural, vibrational and electronic characterization of 1-benzyl-3-furoyl-1-phenylthiourea: an experimental and theoretical study

Crystal structure of bis(2-((allylcarbamothioyl)imino)-4-methylthiazol-3-ido-κ² N,S)palladium(II), C₁₆H₂₀N₆PdS₄

Discotic Liquid Crystals Based on Cu(I) Complexes with Benzoylthiourea Derivatives Containing a Perfluoroalkyl Chain

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Quantum chemical studies on molecular structure, spectroscopic (IR, Raman, UV–Vis), NBO and Homo–Lumo analysis of 1-benzyl-3-(2-furoyl) thiourea

Cited by 48 publications

References 45 publications

Structural, vibrational and electronic characterization of 1-benzyl-3-furoyl-1-phenylthiourea: an experimental and theoretical study

Structural, vibrational and electronic characterization of 1-benzyl-3-furoyl-1-phenylthiourea: an experimental and theoretical study

Crystal structure of bis(2-((allylcarbamothioyl)imino)-4-methylthiazol-3-ido-κ2 N,S)palladium(II), C16H20N6PdS4

Discotic Liquid Crystals Based on Cu(I) Complexes with Benzoylthiourea Derivatives Containing a Perfluoroalkyl Chain

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Crystal structure of bis(2-((allylcarbamothioyl)imino)-4-methylthiazol-3-ido-κ² N,S)palladium(II), C₁₆H₂₀N₆PdS₄