[PDF] Top 20 Ciencia y tecnología en Colombia: ¿una cuestión masculina?
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FTIR, FT-Raman Spectra, First-Order Hyperpolarizability, HOMO-LUMO, NBO, and Mulliken Charge Analyses of p-Chlorofluorobenzene M. Arivazhagan , G. John James
... [7]. M.J. Frisch, G.W. Trucks, H.B. Schlegal, G.E. Seuseria, M.A. Robb, J.R. Cheesman, V.G. Zakrzewsi, J.A. Mortgomerg Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. ... See full document
12
Vibrational Analysis and Non Linear Optical Activity of 3-fluoro-4–methylbenzonitrile
... geometry, mulliken atomic charges, highest occupied molecular orbitals (HOMO) energy, lowest unoccupied molecular orbitals (LUMO) energy, polarizability and the first order ... See full document
10
The spectroscopic (FTIR, FT-Raman, and NMR) analysis, first- order hyperpolarizability, magnetic susceptibility and HOMO– LUMO analysis of 3-(4-Methylphenyl)-2-phenyl-5-(thiophene- 2-ylmethylidene)-2, 5-dihydro-1,2,4-triazin-6(1 H)-one
... through FT-IR, FT-Raman, NMR spectroscopic ...experimental FT-IR and FT- Raman ...addition, Mulliken atomic charges, local reactivity descriptors such as local softness ... See full document
8
Structural and Theoretical Investigation of N’-[(E)-(4 Bromophenyl)(Phenyl)Methylidene]-4-Methylbenzenesulfonohydrazide Crystal Prepared by Slow Evaporation Method
... charges, Mulliken charges, HOMO (highest occupied molecular orbital) and LUMO (Lowest unoccupied molecular orbital) energies, Frontier orbital energy gap, Molecular electrostatic potential, ... See full document
31
The Spectroscopic, HOMO LUMO, NLO Analyses and Thermodynamical Parameters of Octafluoronaphthalene
... The HOMO (Highest Occupied Molecular Orbital) - LUMO (Lowest Unoccupied Molecular Orbital) energy gap of OFN is calculated at the ...the Raman Spectrum are weak in the IR spectrum and vice ... See full document
97
Theoretical and Experimental Studies of Vibrational Spectra of Nicotinic Acid
... The FT-IR spectra of this compound have been recorded using Perkin Elmer, ...The Raman spectra of the above compound had been taken using Renishaw in-Via spectrometer having diode laser of ... See full document
46
Synthesis, crystal structure, DFT studies and biological activity of (Z)-3-(3-bromophenyl)-1-(1,5-dimethyl-1H-pyrazol-3-yl)-3-hydroxyprop-2-en-1-one
... All solvents and other chemicals (purity > 99.5%, Aldrich, Saint-Louis, MO, USA) of analytical grade were used without further purification. An Xcalibur four circle CCD diffractometer (Oxford Diffraction, Abingdon, ... See full document
18
Conformational stability, vibrational spectral studies, HOMO LUMO and NBO analyses of 2 bromo 1 Indanol based on quantum chemical calculations
... by FT-IR and FT- Raman spectroscopic ...The Mulliken charge analysis explains the possibilities of hydrogen ...the NBO analysis. The scaled frequencies of the FT-IR and ... See full document
26
DFT analysis of vibrational spectra of 1,3 dihydro 7 nitro 5 phenyl 2H 1,4 benzodiazepin 2 one
... molecular first hyperpolarizabilities, are analyzed by means of vibrational spectroscopy ...the FT Raman spectrum is weak in the FTIR spectrum and vice ...intramolecular charge transfer ... See full document
38
Structural Studies, NBO Analysis and Reactivity Descriptors of π-Extended Tetrathiafulvalene (exTTF) Connected to Thiophene Derivative
... -2.661eV), which means that it can be the best acceptor of electrons. The two properties like I (potential ionization) and A (affinity) are so important, the determination of these two properties allows us to calculate ... See full document
20
Comparative conformational, structural and vibrational study on the molecular structure of tyrosine and L DOPA using density functional theory
... and Raman scattering activities were calculated by the Density Functional B3LYP method employing 6-311G(d,p) as the basis set and the vibrational studies were interpreted in terms of potential energy ... See full document
24
FT IR and FT Raman Spectra and Normal Coordinate Analysis of Poly methyl methacrylate
... Poly methyl methacrylate (PMMA) is a widely used polymer with various applications. Fourier transform infrared and Raman spectra of PMMA were recorded in range of 4000 – 400 cm -1 and 4000 – 100 cm -1 , ... See full document
108
“Structural, HOMO-LUMO, NBO, NLO Analysis and Reactivity Descriptors of a Series of bis-fused tetrathiafulvalene” by Hanane Tabbi, Tahar Abbaz, Amel Bendjeddou, Didier Villemin, Algeria.
... signifies that it can be the best electron acceptor. The two properties like I (potential ionization) and A (affinity) are so important, the determination of these two properties allow us to calculate the absolute ... See full document
19
FTIR ATR and FT Raman Spectroscopy for Biochemical Changes in Oral Tissue
... and FT-Raman spectroscopy between leukoplakia, oral cancer and normal ...absorption spectra in the range of Near Infrared (NIR) ...characterization. FTIR spectroscopy is a promising diagnostic ... See full document
103
Synthesis, characterization and theoretical study for different substituted (1E,3E) 1,3 dibenzylidene urea
... including charge transfer processes ,[2-5] photoexcitation, magnetism, and molecular ...large HOMO-LUMO gaps are generally stable and unreactive; while those with small gaps are generally ...the ... See full document
62
Ftir, Ft-Raman and Dft Calculations of 5-Nitro-1,3-Benzodioxole
... infrared, Raman, electronic UV absorption, and laser induced fluorescence excitation spectra of two oxygen containing indan-like molecule, phthalan 5- 7 and 1,3-benzodioxole 8,9 ... See full document
6
Novel enaminone derived from thieno [2,3-b] thiene: Synthesis, x-ray crystal structure, HOMO, LUMO, NBO analyses and biological activity
... group P-1 with cell coordinates ...(d, p) ...electronic spectra of the studied compound have been calculated using the TD-DFT method at the same level of ...The NBO calculations were performed ... See full document
184
Molecular Structure, Spectroscopic(FT IR,FT Raman, NMR,UV), HOMO LUMO Analysis of 1 Bromo 4 Nitrobenzene by Quantum Computational Methods
... Molecular Electrostatic potential is useful for understanding and predicting the reactive behaviour of wide verity of chemical systems, in both electrophilic and nucleophilic reactions.[32] The MESP simultaneously ... See full document
190
Synthesis, Spectroscopic (FT IR, FT Raman), First Order HYPERPOLARIZABILITY and HOMO LUMO Analysis of (2E) N phenyl 3 (4H pyran 4 yl) prop 2 enamide
... FT-IR, FT-Raman and DFT quantum chemical calculations studies were performed on P3P2E, in order to identify its structural and spectroscopic ...and LUMO orbitals have been ...the ... See full document
10
Vibrational Spectroscopic Investigation, Homo-Lumo, Nlo, and NBO Analyses ofAlpha, Alpha- Dibromo – M- Chloro Toluene
... the Raman scattering and ...recorded FT-IR and FT- Raman spectra based on the theoretically predicted wave numbers by B3LYP/ 6-311++G(d,p) and HF/6- ... See full document
9
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