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Toplam kayıt 9, listelenen: 1-9
Spectral features, electric properties, NBO analysis and reactivity descriptors of 2-(2-Benzothiazolylthio)-Ethanol: Combined experimental and DFT studies
(Elsevier, 2015)
(Chemical Equation Presented). Quantum chemical calculations of ground state energy, geometrical structure and vibrational wavenumbers, nuclear magnetic behaviors, electronic absorption spectra along with the nonlinear ...
A comparative study of selected disperse azo dye derivatives based on spectroscopic (FT-IR, NMR and UV-Vis) and nonlinear optical behaviors
(2014)
In the present work, a combined experimental and quantum chemical study on ground state equilibrium structure, spectroscopic and nonlinear optical properties of selected disperse azo dye molecules are reported. The vibrational ...
Identification of structural and spectral features of synthesized cyano-stilbene dye derivatives: A comparative experimental and DFT study
(Elsevier, 2014)
The synthesized three dye derivatives of cyano-stilbene monomer were identified by experimental spectroscopic techniques and density functional approach. The optimized geometrical structure, vibrational and electronic ...
The spectroscopic (FT-IR, FT-Raman, UV and NMR) first order hyperpolarizability and HOMO-LUMO analysis of dansyl chloride
(Elsevier, 2014)
The solid phase FT-IR and FT-Raman spectra of dansyl chloride (DC) have been recorded in the regions 400-4000 and 50-4000 cm-1, respectively. The spectra have been interpreted in terms of fundamentals modes, combination ...
Synthesis, conformational and spectroscopic characterization of monomeric styrene derivatives having pendant p-substituted benzylic ether groups
(2013)
Three derivatives of styrene monomer, 4-chlorophenyl-4-vinylbenzyl ether (I), 4-methoxyphenyl-4-vinylbenzyl ether (II) and 4-ethylphenyl-4-vinylbenzyl ether (III) were synthesized. The synthesized two novel compounds (I ...
Molecular structure, electronic properties, NLO, NBO analysis and spectroscopic characterization of Gabapentin with experimental (FT-IR and FT-Raman) techniques and quantum chemical calculations
(2013)
Gabapentin (GP), structurally related to the neurotransmitter GABA (gamma-aminobutyric acid), mimics the activity of GABA and is also widely used in neurology for the treatment of peripheral neuropathic pain. It exists in ...
An experimental and theoretical investigation of Acenaphthene-5-boronic acid: Conformational study, NBO and NLO analysis, molecular structure and FT-IR, FT-Raman, NMR and UV spectra
(Elsevier B.V., 2013)
The solid state Fourier transform infrared (FT-IR) and FT-Raman spectra of Acenaphthene-5-boronic acid (AN-5-BA), have been recorded in the range 4000-400 cm1 and 4000-10 cm 1, respectively. Density functional theory (DFT), ...
The infrared, Raman, NMR and UV spectra, ab initio calculations and spectral assignments of 2-amino-4-chloro-6-methoxypyrimidine
(Elsevier B.V., 2013)
(Graph Presented) The 2-amino-4-chloro-6-methoxypyrimidine abbreviated as ACMP have been investigated by both the experimental and theoretical methods; through this work we provide the essential fact about the structural ...
Experimental and theoretical FTiR and FT-Raman spectroscopic analysis of 1-pyrenecarboxylic acid
(Elsevier B.V., 2013)
The title molecule 1-pyrenecarboxylic acid (1PCA) has been characterized by FTiR, FT-Raman, NMR and UV-Vis spectral analyses. The molecular geometry, harmonic vibrational modes, the corresponding wavenumbers and iR intensities ...