Theoretical and experimental vibrational analysis of [C6H5NH3]2SiF6

Jalbout, Abraham F.; Jiang, Zhenyi; Ouasri, Ali; Jeghnou, H.; Rhandour, A.; Dhamelincourt, M.C.; Dhamelincourt, P.; Mazzah, Ahmed

doi:10.1016/s0924-2031(03)00067-5

Cited by 33 publications

(14 citation statements)

References 27 publications

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“…The fits were performed according to the equations implemented by the National Institute of Standards and Technology (NIST) 26. These equations have been reliable at predicting physical properties of various molecules, as we have shown in the previous studies 27–34.…”

Section: Resultssupporting

confidence: 61%

Theoretical study of molecular and electronic structure of 2‐Se‐(2‐methyl‐2‐propenyl)‐1‐benzoic acid

Hameed

Jalbout

Trzaskowski

2006

Int J of Quantum Chemistry

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A theoretical study of 2-Se-(2-methyl-2-propenyl)-1-benzoic acid was carried out to investigate the molecular and electronic structure of this molecule, using the B3LYP density functional theory (DFT) method with the 6-311ϩG** basis set. The optimized geometry of the molecule was obtained for the ortho, meta, and para isomers of the complex. In addition, the theoretical vibrational spectrum is presented, and thermal corrections in the limit of 100 -1,000 K are discussed using the Shomate thermodynamic equations.

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Section: Resultssupporting

confidence: 61%

Theoretical study of molecular and electronic structure of 2‐Se‐(2‐methyl‐2‐propenyl)‐1‐benzoic acid

Hameed

Jalbout

Trzaskowski

2006

Int J of Quantum Chemistry

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“…It has been already reported that noncovalent Si … F interactions can stabilize fluoroalkylated rod‐like polysilanes 31. In addition, it is well known that traditional organic salts such as pyridinium, aminopyridinium, carboxyquinolinium, diisopropylammonium, phenylammonium, N ‐methylpiperidine betaine, and acridinium salts can interact with hexafluorosilicate anion to have two‐ and three‐dimensional framework topologies through the strong H … F hydrogen bonds 32–39. Hexafluorosilicate anions obtained in the nanocomposite reactions in the presence of guest molecules such as CPC and bisphenol AF would afford the synergistic interactions derived from not only hydrogen bonding interaction between the fluorines in hexafluorosilicate and hydrogen atoms in the guest molecules but also noncovalent Si … F interactions between the silica gel in the composites and hexafluorosilicate, and such effective interactions should enable encapsulated CPC and bisphenol AF to exhibit a perfectly nonflammable characteristic at 800 °C.…”

Section: Resultsmentioning

confidence: 99%

Determination of thermodynamic and transport properties of solvents and non solvents in poly(L‐lactide‐co‐glycolide)

Eser

Tıhmınlıoğlu

2006

J of Applied Polymer Sci

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Thermodynamic properties, partition coefficient, and diffusion coefficients of the various solvents (acetone, dichloromethane, trichloromethane, ethyl acetate, ethyl alcohol, tetrahydrofuran, and water) in poly(lactide-co-glycolide) (PLGA) at infinite dilution of the solvent have been determined by inverse gas chromatography (IGC). In IGC method, which is based on the characteristic equilibrium partitioning of a solute between a mobile phase and a stationary phase, a small pulse of solvent is introduced into the column and by the aid of retention volume of the solvent, several polymer solvent interaction properties, namely retention volume (V g ), infinitely dilute weight fraction activity coefficient (O 1 1 ), Flory-Huggins interaction parameter (w), and solubility parameters of the polymer (d 1 2 ) can be determined. The thermodynamic results indicated that trichloromethane and dichloromethane were the most suitable solvents among all the solvents studied for PLGA. The partition (K) and diffusion coefficients (D p ) of various solvents at infinite dilution of the solvent were calculated by using the model developed by Pawlisch et al. (Macromolecules 1987, 20, 1564. The optimum K and D p values that best fit the data were found and the model predicted experimental data very well. So IGC method is a powerful tool for the determination of thermodynamic and diffusion properties of solvent in polymer at infinite dilution of the solvent.

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“…The out-of-plane C-H deformation γ CH at 736 cm −1 and the out-of-plane ring deformation δPh at 688 cm −1 in the IR spectrum form a pair of strong band characteristics of mono substituted benzene derivatives. [26,38] From the study of phenyl ammonium hexaflurosilicate, [39] there are several very weak, medium and strong bands relative to the in-plane bending of C-H vibration in the IR spectrum in a range 1320-1040 cm −1 and in the Raman spectrum in a range 1211-1030 cm −1 . For aniline complexes, Rai et al [40] reported the C-H in-plane bending between 1303 and 1048 cm −1 in the IR spectrum and in a range 1308-1048 cm −1 in the Raman spectrum.…”

Section: Ir and Raman Spectramentioning

confidence: 99%

FT‐IR, FT‐Raman and SERS spectra of anilinium sulfate

Anto

Varghese

et al. 2009

J Raman Spectroscopy

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The FT-IR and FT-Raman spectra of anilinium sulfate were recorded and analyzed. The surface-enhanced Raman scattering (SERS) was recorded from a silver electrode. The vibrational wavenumbers of the compound have been computed using the Hartree-Fock/6-31G * basis and compared with the experimental values. The molecule is adsorbed on the silver surface with the benzene ring in a tilted orientation. The presence of amino and sulfate group vibrations in the SERS spectrum reveal the interaction between amino and sulfate groups with the silver surface. The direction of the charge transfer contribution to SERS has been discussed from the frontier orbital theory.

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Theoretical and experimental vibrational analysis of [C6H5NH3]2SiF6

Cited by 33 publications

References 27 publications

Theoretical study of molecular and electronic structure of 2‐Se‐(2‐methyl‐2‐propenyl)‐1‐benzoic acid

Theoretical study of molecular and electronic structure of 2‐Se‐(2‐methyl‐2‐propenyl)‐1‐benzoic acid

Determination of thermodynamic and transport properties of solvents and non solvents in poly(L‐lactide‐co‐glycolide)

FT‐IR, FT‐Raman and SERS spectra of anilinium sulfate

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