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Experimental and computational investigation with Hirshfeld surface analysis of bis(glycine) strontium dichloride trihydrate

Radhakrishnan Anbarasan, Muppudathi Anna Lakshmi, Jeyaperumal Kalyana Sundar

Materials Science Poland

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2020

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Vol. 38, No. 4

545--552

EN

Good-quality semiorganic single crystals of bis(glycine) strontium dichloride trihydrate (GSC) were grown by slow evaporation technique. The lattice parameters of the grown crystal were verified through single crystal X-ray diffraction. Besides, the crystallinity of the material was analyzed with powder X-ray diffraction. The fingerprint of functional groups of this material was analyzed by FT-IR technique. The UV transparency cutoff wavelength of GSC was found to be 240 nm and the crystal exhibited 80 % transmission in the entire visible region. All intermolecular and intramolecular interactions of the grown crystal were interpreted by Hirshfeld surface analysis, and the strength of the interactions was graphically illustrated by fingerprint graphs. The intramolecular charge transfers of the crystal were assessed through frontier molecular orbital analysis.

2

Ultrasonic speed, density, viscosity and associated acoustical parameters of chloroform solutions of symmetric double Schiff bases at 308.15K

Gangan B. J., Parsania P. H.

International Letters of Chemistry, Physics and Astronomy

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2015

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Vol. 45

16--23

EN

The density, viscosity and ultrasonic speed (2MHz) of chloroform and symmetric double Schiff bases have been investigated at 308.15K. Various acoustical parameters such as specific acoustical impedance(Z), adiabatic compressibility(Кa), Rao’s molarsound function(Rm), Vander Waals constant(b), internal pressure(π), free volume(Vf), intermolecular free path length(Lf), classical absorption coefficient(α/f2)Cl) and viscous relaxation time(τ) were determined using ultrasonic speed(U), viscosity(ƞ) and density(ƿ) data of Schiff bases solutions and correlated with concentration. Increasing linear or nonlinear trends of ( Z, Rm, b, τ and (α/f2)Cl) and decreasing trend of Кa, Lf, π and Vf with increasing concentration of Schiff bases suggested presence of strong molecular interactions in the solutions and solvophilic nature of the Schiff bases, which is further supported by the positive values of solvation number. The nature and position of substituent also affected the strength of molecular interactions.

3

Thermodynamic Interactions of P-Chlorotoluene with P-Xylene at 303.15 K, 308.15 K, 313.15 K and 318.15 K

Kumar G. P., Babu C. P., Samatha K.

International Letters of Chemistry, Physics and Astronomy

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2015

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Vol. 52

53--62

EN

Ultrasonic velocity, density and viscosity of the binary liquid mixtures of P-Chlorotoluene with p-xylene over the whole composition range at 303.15, 308.15, 313.15 and 315.15 K at frequency 2 MHz have been measured. Acoustical parameters such as adiabatic compressibility, intermolecular free length, impedance, molar volume, internal pressure, free volume, Rao constant and Wada constant. The acoustical parameters can be used to assess the strength of induced dipole-dipole interactions in this system studied.

4

Molecular Interactions in Binary Organic Liquid Mixtures Containing Ethyl Oleate and Ethanol at 2MHz Frequency

Manukonda S., Kumar G. P., Babu C. P.

International Letters of Chemistry, Physics and Astronomy

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2015

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Vol. 40

17--23

EN

Molecular interactions of binary mixtures of Ethanol with a new organic compound Ethyl Oleate are investigated at a constant ultrasonic frequency of 2MHz under the temperature range of 303.15K-318.15K. The effect of mole fraction of Ethyl Oleate on velocity of sound wave and the density and viscosity of binary mixtures at various temperatures were studied. The effects on density (ρ), viscosity (η), adiabatic compressibility (βad), inter molecular free length (Lf) and internal pressure (Пi) also was studied.

5

Photopolymerization kinetics and molecular interactions in methacrylate-imidazolium based ionic liquid systems

Andrzejewska E., Dembna A.

Polimery

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2014

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T. 59, nr 6

459--465

EN

Photopolymerization of poly(ethylene glycol) monomethacrylate (PEGMM) in two imidazolium based ionic liquids (ILs) differing with the anion size and H-bond accepting ability, i.e. 1-ethyl- -3-methylimidazolium tetrafluoroborate ([EMIm][BF4]) and 1-ethyl-3-methylimidazolium trifluoroacetate ([EMIm][ATF]) was investigated to find the effect of the IL anion on propagation kp and termination rate ktb coefficients (by DSC) as well as molecular interactions in the system (on the basis of viscosity and FT-IR measurements). Polymerizations in bulk and in tricresyl phosphate (TCP) served as references. Both monomer/IL systems show strong viscosity synergism and viscosity deviations are positive indicating that viscosity of associates between the monomer and the ILs is relatively higher than that of pure components. The increase in kp values observed in ILs is higher for polymerization in [EMIm][BF4], which shows stronger Coulomb cation-anion attractions and lower H-bond accepting ability of the anion. The influence of the ionic liquids on the termination rate coefficient results from the viscosity of the monomer-IL system, taking account of viscosity synergism. On the basis of changes of imidazolium ring CH groups vibrations and carbonyl stretching vibrations (both in PEGMM and IL anion) two possible configurations of monomer-IL interactions were proposed: between the monomer carbonyl and C(2)-H hydrogen of the imidazolium cation in the case of [EMIm][BF4] and a configuration in which the monomer carbonyl interacts with the imidazolium cation located on the top of the ring, in the case of [EMIm][ATF].

PL

Zbadano kinetykę fotopolimeryzacji (metodą DSC) monometakrylanu glikolu polietylenowego (PEGMM) w dwóch cieczach jonowych (ILs) różniących się wielkością anionu oraz jego zdolnością elektronoakceptorową tworzenia wiązań wodorowych (HBA), tj. w tetrafluoroboranie 1-etylo-3-metyloimidazoliowym ([EMIm][BF4]) i trifluorooctanie 1-etylo-3-metyloimidazoliowym ([EMIm][ATF]). Dla porównania przeprowadzono fotopolimeryzację w masie i w fosforanie trikrezylu (TCP). Obydwa układy PEGMM/IL wykazują silny synergizm lepkości — lepkość asocjatów pomiędzy monomerem i IL jest większa, niż związków wyjściowych (rys. 1). Określono wpływ IL na przebieg polimeryzacji. Wyznaczono współczynniki szybkości propagacji kp i terminacji ktb w funkcji stopnia przereagowania wiązań podwójnych (rys. 3). Obserwowany wzrost kp w IL jest większy w przypadku polimeryzacji w [EMIm][BF4], która cechuje się silniejszym oddziaływaniem kulombowskim kation-anion oraz słabszą HBA anionu. Wpływ IL na ktb jest zgodny z ich wpływem na lepkość układu (ktb ~ 1/h) przy uwzględnieniu synergizmu lepkości. Na podstawie położeń pasm odpowiadających drganiom grup CH pierścienia imidazoliowego oraz drgań rozciągających karbonylu (zarówno w monomerze, jak i w anionie IL, rys. 4 i 5) zaproponowano dwie możliwe konfiguracje oddziaływań pomiędzy monomerem a IL: pierwszą pomiędzy karbonylem monomeru a wodorem grupy C(2)-H pierścienia imidazoliowego (w przypadku [EMIm][BF4]) oraz drugą, w której karbonyl monomeru oddziałuje z kationem będąc usytuowany ponad płaszczyzną pierścienia.

6

Theoretical evaluation of ultrasonic velocities of binary liquid mixtures of 1-bromopropane in chlorobenzene at 303.15, 308.15, 313.15 and 318.15 K

Babu Ch. P., Kumar G. P., Nagarjun B., Samatha K.

International Letters of Chemistry, Physics and Astronomy

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2014

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Vol. 11, iss. 1

9-17

EN

Theoretical velocities of binary liquid mixtures of 1-bromopropane with chlorobenzene at 2 MHz and four different temperatures 303.15, 308.15, 313.15 and 318.15 K, have been evaluated as a function of concentration and temperature. The experimental values are compared with theoretical models of liquid mixtures such as Nomoto, Van Dael-Vangeel, Impedance Relation, Rao’s Specific Velocity Method, Junjie’s relations and Free Length Theory. In the chosen system there is a good agreement between experimental and theoretical values calculated by Nomoto’s theory. The deviation in the variation of U2exp/ U2imx from unity has also been evaluated for explaining the non ideality in the mixtures. The results are explained in terms of intermolecular interactions occurring in these binary liquid mixtures.

7

Acoustical studies of some synthesized Schiff base derivatives in dimethylsulphoxide at 303.15 K, by ultrasonic velocity measurement

Gopi C., Santhi N.

International Letters of Chemistry, Physics and Astronomy

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2014

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Vol. 17, iss. 1

50--66

EN

The density, viscosity and sound velocity of five Schiff bases (1-5) derivatives in DMSO solutions have been studied at 303.15 K over a wide range of concentration. From these experimental data, some acoustical parameters such as Molar volume (Vm), Specific Acoustic Impedance (Z), Adiabatic compressibility (βad), Intermolecular Free Length (Lf), Rao’s Constant (R), Molar compressibility (W), Relaxation time(τ), van der Waals constant (b), Relaxation strength (r), Relative association (RA), Isothermal compressibility (βT ) , Isothermal expansion co-efficient (α) ,Free volume (Vf) and Internal pressure (πi) and Ultrasonic attenuation (α/f²) have been evaluated. A fairly good correlation between a given parameter and concentration is observed. The results are interpreted in terms of molecular interactions like solvent-solvent, solvent-solute and solute-solute interactions.

8

Acoustical studies of binary liquid mixtures of p-chlorotoluene in benzene at different temperatures

Kumar G. P., Babu Ch. P., Samatha K, Jyosthna A. N., Showrilu K.

International Letters of Chemistry, Physics and Astronomy

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2014

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Vol. 10

25--37

EN

Ultrasonic velocities (U), densities (ρ), and coefficient of viscosities (η) are measured for binary mixtures containing (i) p-chlorotoluene and (ii) benzene at 303.15 K, 308.15 K, 313.15 K and 318.15 K to understand the molecular interaction. Various acoustical parameters such as adiabatic compressibility (βad), free length (Lf), acoustic impedance (Z), free volume (Vf), molar volume (Vm), Rao’s constant (R), Wada’s constant (W) and internal pressure (πi), are calculated from the measured values of U, ρ, and η. The trend in acoustical parameters also substantiates to asses strong molecular interactions.

9

Inter - and inframolecular dynamics of iron porphyrins

Dziedzic-Kocurek K., Okła D., Stanek J.

Nukleonika

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2013

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Vol. 58, No. 1

7-11

EN

The temperature dependent Mössbauer spectroscopy and EXAFS analysis of the dynamical properties of selected iron-porphyrin derivatives: FeTPPCl and FePPIXCl has been presented. It has been shown that these iron-porphyrin properties may be modified by the outer ligands, but they are also strongly influenced by the intermolecular interactions, which are reduced in frozen solutions of the studied complexes.

10

Molecular Interactions in Binary Mixture of Nitrobenzene/Decahydronaphthalene Studied by Dielectric Methods

Dutkiewicz M., Dutkiewicz E.

Polish Journal of Chemistry

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2004

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Vol. 78 / nr 9

1765-1775

EN

Interfacial area was measured in a helicoidal reactor for the two-phase gas-liquid flow, assuming plug flow. Measurements were accomplished using the method of oxygen chemical absorption in alkaline solutions of Na2S2O4. Large values of the interfacial area were found. Acorrelation between changes in the interfacial area and changes in the flow structure within the reactor was observed.

11

Linear and Nonlinear Dielectric Properties of 4-Heptyl-4'cyano-biphenyl Solutions in Benzene

Małecki J., Nowak J.

Polish Journal of Chemistry

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2002

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Vol. 76 / nr 2-3

435-441

EN

Linear electric susceptibility and nonlinear dielectric effect (NDE) of the isotropic phase of the benzene solutions of 4-heptyl-4_-cyano-biphenyl (7CB4) are described in the whole concentration and temperature ranges. At the molar fraction above 0.85 strong, critical pre-transitional effects are observed, associated with the imminent nematic phase. The effects of the molecular reorientation and dipolar association, the latter manifesting itself by positive NDE and near the transition to the solid phase with a strong negative NDE, are taken into account. Otherwise, critical fluctuations occurring near the nematic phase transition lead to a strong, critical increase of the electric susceptibility change in electric field. The observed effects, with supplementary optical and microscopic studies, allow an accurate determination of the temperatures of phase transitions and setting up the phase diagram of these solutions.