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Julio Duque - One of the best experts on this subject based on the ideXlab platform.
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structural vibrational and electronic characterization of 1 benzyl 3 furoyl 1 phenylthiourea an experimental and theoretical study
New Journal of Chemistry, 2015Co-Authors: Maria Eliana Defonsi Lestard, Mauricio F Erben, O Estevezhernandez, Julio Duque, Diego M GilAbstract:1-Benzyl-3-furoyl-1-phenylthiourea is a thiourea derivative synthesized and characterized by means of vibrational spectroscopy (IR and Raman) multinuclear NMR (1H and 13C) 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 CO and CS double bonds in anticlinal geometry. This conformational feature is mainly dictated by the substitution degree on the thiourea core and the ability to form an intraMolecular N–H⋯OC 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 the 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 the DFT method. Non-linear optical (NLO) behavior of the title compound was investigated by determining the electric dipole moment, polarizability α, and hyperpolarizability β using B3LYP/6-311++G(d,p) approximation.
O Estevezhernandez - One of the best experts on this subject based on the ideXlab platform.
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structural vibrational and electronic characterization of 1 benzyl 3 furoyl 1 phenylthiourea an experimental and theoretical study
New Journal of Chemistry, 2015Co-Authors: Maria Eliana Defonsi Lestard, Mauricio F Erben, O Estevezhernandez, Julio Duque, Diego M GilAbstract:1-Benzyl-3-furoyl-1-phenylthiourea is a thiourea derivative synthesized and characterized by means of vibrational spectroscopy (IR and Raman) multinuclear NMR (1H and 13C) 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 CO and CS double bonds in anticlinal geometry. This conformational feature is mainly dictated by the substitution degree on the thiourea core and the ability to form an intraMolecular N–H⋯OC 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 the 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 the DFT method. Non-linear optical (NLO) behavior of the title compound was investigated by determining the electric dipole moment, polarizability α, and hyperpolarizability β using B3LYP/6-311++G(d,p) approximation.
S Gunasekaran - One of the best experts on this subject based on the ideXlab platform.
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vibrational spectra ft ir ft raman frontier Molecular orbital first hyperpolarizability nbo analysis and thermodynamics properties of piroxicam by hf and dft methods
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2015Co-Authors: S Suresh, S Gunasekaran, S SrinivasanAbstract:Abstract The solid phase FT-IR and FT-Raman spectra of 4-Hydroxy-2-methyl-N-(2-pyridinyl)-2H-1,2-benzothiazine-3-carboxamide-1,1-dioxide (Piroxicam) have been recorded in the region 4000–400 and 4000–100 cm−1 respectively. The Molecular geometry, harmonic vibrational frequencies and bonding features of piroxicam in the ground state have been calculated by Hartree–Fock (HF) and density functional theory (DFT) methods using 6-311++G(d,p) basis set. The calculated harmonic vibrational frequencies are scaled and they are compared with experimental obtained by FT-IR and FT-Raman spectra. A detailed interpretation of the vibrational spectra of the title compound has been made on the basis of the calculated potential energy distribution (PED). The electronic properties, such as HOMO and LUMO energies, Molecular electrostatic potential (MESP) are also performed. The linear polarizability (α) and the first order hyper polarizability (β) values of the title compound have been computed. The Molecular Stability arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis.
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crystallographic experimental ft ir and ft rs and theoretical dft investigation uv vis mep homo lumo and nbo nlmo of e 1 1 4 chlorophenyl ethylidene thiosemicarbazide
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2014Co-Authors: R R Saravanan, S Seshadri, S Gunasekaran, Rafael Mendozamerono, Santiago GarciagrandaAbstract:Abstract Crystallographic, experimental (FT-IR and FT-RS) and theoretical density function theory (DFT) and UV–Vis spectra of (E)-1-[1-(4-Chlorophenyl)ethylidene]thiosemicarbazide) (ECET) are investigated. The optimized geometry of the compound was calculated from the DFT–B3LYP gradient calculations employing 6-31G (d,p) basis set and calculated vibrational frequencies are evaluated via comparison with experimental values. Molecular Stability has been analyzed using Natural Bond Orbital (NBO) and Natural Localized Molecular Orbital (NLMO) analysis and the limits of the Molecular electrostatic potential observed. The calculated HOMO and LUMO energies show the charge transfer occurs within the molecule.
S Srinivasan - One of the best experts on this subject based on the ideXlab platform.
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vibrational spectra ft ir ft raman frontier Molecular orbital first hyperpolarizability nbo analysis and thermodynamics properties of piroxicam by hf and dft methods
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2015Co-Authors: S Suresh, S Gunasekaran, S SrinivasanAbstract:Abstract The solid phase FT-IR and FT-Raman spectra of 4-Hydroxy-2-methyl-N-(2-pyridinyl)-2H-1,2-benzothiazine-3-carboxamide-1,1-dioxide (Piroxicam) have been recorded in the region 4000–400 and 4000–100 cm−1 respectively. The Molecular geometry, harmonic vibrational frequencies and bonding features of piroxicam in the ground state have been calculated by Hartree–Fock (HF) and density functional theory (DFT) methods using 6-311++G(d,p) basis set. The calculated harmonic vibrational frequencies are scaled and they are compared with experimental obtained by FT-IR and FT-Raman spectra. A detailed interpretation of the vibrational spectra of the title compound has been made on the basis of the calculated potential energy distribution (PED). The electronic properties, such as HOMO and LUMO energies, Molecular electrostatic potential (MESP) are also performed. The linear polarizability (α) and the first order hyper polarizability (β) values of the title compound have been computed. The Molecular Stability arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis.
Maria Eliana Defonsi Lestard - One of the best experts on this subject based on the ideXlab platform.
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structural vibrational and electronic characterization of 1 benzyl 3 furoyl 1 phenylthiourea an experimental and theoretical study
New Journal of Chemistry, 2015Co-Authors: Maria Eliana Defonsi Lestard, Mauricio F Erben, O Estevezhernandez, Julio Duque, Diego M GilAbstract:1-Benzyl-3-furoyl-1-phenylthiourea is a thiourea derivative synthesized and characterized by means of vibrational spectroscopy (IR and Raman) multinuclear NMR (1H and 13C) 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 CO and CS double bonds in anticlinal geometry. This conformational feature is mainly dictated by the substitution degree on the thiourea core and the ability to form an intraMolecular N–H⋯OC 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 the 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 the DFT method. Non-linear optical (NLO) behavior of the title compound was investigated by determining the electric dipole moment, polarizability α, and hyperpolarizability β using B3LYP/6-311++G(d,p) approximation.