Pub Date : 2024-07-02DOI: 10.1134/s0036024424700146
A. N. Isaev
Abstract—
Properties of lithium- and hydrogen-bonded complexes formed by ammonia molecules, lithium halides (LiHal, A-complexes), and hydrogen halides (ННal, B-complexes) are aligned using quantum chemical MP2/aug-cc-pVTZ calculations. NBO analysis shows energy E(2) of inter-orbital interaction between the monomers grows upon the transition to heavier and less electronegative halogen, along with an increase in the contribution from the p-orbital to the hybrid orbital of lithium atom in A-complexes and the hybrid orbital of the halogen atom in B-complexes. The calculated value of E(2) correlates to the elongation of covalent Li−Hal and Н−Hal bonds as the complex forms. Analytical investigation of the topology of electron density predicts noteworthily higher values of the electron and potential energy densities at the critical point of intermolecular contact in B-complexes, relative to A-complexes, and a growing mutual penetration of atoms that form the intermolecular contact. The higher thermodynamic stability of lithium-bonded complexes could be due to the stronger positive electrostatic potential on the lithium atoms in molecules of lithium halides and the weaker exchange repulsion of the monomers that form an A-complex.
摘要-利用量子化学MP2/aug-cc-pVTZ计算，对氨分子、卤化锂（LiHal，A-络合物）和卤化氢（ННal，B-络合物）形成的锂键和氢键络合物的性质进行了校正。NBO 分析表明，单体之间的轨道间相互作用能量 E(2) 在过渡到电负性较低的重卤素时会增加，同时 A 复合物中锂原子的杂化轨道和 B 复合物中卤素原子的杂化轨道的 p 轨道的贡献也会增加。计算得出的 E(2) 值与锂-卤素共价键和Н-卤素共价键随着络合物的形成而延长有关。对电子密度拓扑结构的分析研究预示，与 A-络合物相比，B-络合物分子间接触临界点的电子密度和势能密度值更高，而且形成分子间接触的原子之间的相互穿透力也越来越大。锂键络合物的热力学稳定性较高，这可能是由于卤化锂分子中锂原子的正静电势较强，而形成 A 型络合物的单体的交换排斥力较弱。
{"title":"Nature of the Lithium Bond in H3N···LiHal Complexes (Hal = F, Cl, Br) from Quantum Chemical Calculations","authors":"A. N. Isaev","doi":"10.1134/s0036024424700146","DOIUrl":"https://doi.org/10.1134/s0036024424700146","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract—</h3><p>Properties of lithium- and hydrogen-bonded complexes formed by ammonia molecules, lithium halides (LiHal, A-complexes), and hydrogen halides (ННal, B-complexes) are aligned using quantum chemical MP2/aug-cc-pVTZ calculations. NBO analysis shows energy <i>E</i>(2) of inter-orbital interaction between the monomers grows upon the transition to heavier and less electronegative halogen, along with an increase in the contribution from the <i>p</i>-orbital to the hybrid orbital of lithium atom in A-complexes and the hybrid orbital of the halogen atom in B-complexes. The calculated value of <i>E</i>(2) correlates to the elongation of covalent Li−Hal and Н−Hal bonds as the complex forms. Analytical investigation of the topology of electron density predicts noteworthily higher values of the electron and potential energy densities at the critical point of intermolecular contact in B-complexes, relative to A-complexes, and a growing mutual penetration of atoms that form the intermolecular contact. The higher thermodynamic stability of lithium-bonded complexes could be due to the stronger positive electrostatic potential on the lithium atoms in molecules of lithium halides and the weaker exchange repulsion of the monomers that form an A-complex.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141525167","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-02DOI: 10.1134/s0036024424700237
V. A. Lipin, A. N. Evdokimov, T. A. Poshvina, Yu. A. Petrova, D. D. Hernandez Garcia
Abstract
The authors study the sorption capacities of polyampholytic hydrogels synthesized by modifying polyacrylamide with ethylenediamine, 1,3-diaminopropane, and 1,4-diaminobutane with respect to dyes of different origins: Congo red, methyl orange, and methylene blue. It is found that having a strong electrolyte in the solution lowers the sorption capacity of polyampholyte hydrogels with respect to the dyes. It is shown that the sorption of the dyes is reliably described by the Langmuir and Freundlich models, and the process is of a physical nature.
{"title":"Sorption Capacity of Polyampholytic Hydrogels with Respect to Dyes of Different Origins","authors":"V. A. Lipin, A. N. Evdokimov, T. A. Poshvina, Yu. A. Petrova, D. D. Hernandez Garcia","doi":"10.1134/s0036024424700237","DOIUrl":"https://doi.org/10.1134/s0036024424700237","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>The authors study the sorption capacities of polyampholytic hydrogels synthesized by modifying polyacrylamide with ethylenediamine, 1,3-diaminopropane, and 1,4-diaminobutane with respect to dyes of different origins: Congo red, methyl orange, and methylene blue. It is found that having a strong electrolyte in the solution lowers the sorption capacity of polyampholyte hydrogels with respect to the dyes. It is shown that the sorption of the dyes is reliably described by the Langmuir and Freundlich models, and the process is of a physical nature.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141525027","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-02DOI: 10.1134/s0036024424700031
A. S. Tanichev, D. V. Petrov, I. I. Matrosov, A. R. Zaripov
Abstract
Changes in the spectral characteristics of the vibrational bands of n-butane have been studied in the spectral range 300–1100 cm–1 at a temperature varied from 285 to 365 K and a methane pressure varied in the range 2–40 atm. It was established that the enthalpy of the trans–gauche transition of n-butane in the gas phase is 657 ± 66 cal/mol. The methane pressure in the given range was found to have a negligible effect on the conformational equilibrium of n-butane. The impact of changes in the spectral characteristics of n‑butane on the accuracy of measuring the composition of natural gas using Raman spectroscopy was determined.
{"title":"Temperature and Methane Pressure Effects on the Spectral Characteristics of the Raman Bands of n-Butane in the Range 300–1100 cm–1","authors":"A. S. Tanichev, D. V. Petrov, I. I. Matrosov, A. R. Zaripov","doi":"10.1134/s0036024424700031","DOIUrl":"https://doi.org/10.1134/s0036024424700031","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>Changes in the spectral characteristics of the vibrational bands of <i>n</i>-butane have been studied in the spectral range 300–1100 cm<sup>–1</sup> at a temperature varied from 285 to 365 K and a methane pressure varied in the range 2–40 atm. It was established that the enthalpy of the <i>trans</i>–<i>gauche</i> transition of <i>n</i>-butane in the gas phase is 657 ± 66 cal/mol. The methane pressure in the given range was found to have a negligible effect on the conformational equilibrium of <i>n</i>-butane. The impact of changes in the spectral characteristics of <i>n</i>‑butane on the accuracy of measuring the composition of natural gas using Raman spectroscopy was determined.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141525029","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-02DOI: 10.1134/s0036024424700183
Kahina Bedda
Abstract
In this study, six feedforward neural network models were developed to estimate the net heat of combustion of light kerosene distillates. These networks use different sets of physicochemical properties of the distillates as input variables and are all composed of 8 sigmoid hidden neurons and one linear output neuron. The networks were designed in MATLAB software with 205 data points using the nftool command. Determining the relative importance of input variables in the networks revealed the significant effect of density on the estimates. The developed models as well as two correlative methods taken from the literature were used to predict the net heat of combustion of 40 other samples. The statistical analysis of the results was carried out by calculating for each estimation method the absolute errors, the mean absolute error, the standard deviation of the absolute errors and the coefficient of determination. It was found that the most accurate method is the neural network model based on the density, viscosity, aromatics content and sulfur content of the distillates. The least efficient method is the neural network that does not include density in its inputs, which once again indicates the importance of this property. Consequently, density should be taken into account to ensure high prediction ability of estimation methods.
{"title":"Estimation of Net Heat of Combustion of Light Kerosene Distillates Using Artificial Neural Networks","authors":"Kahina Bedda","doi":"10.1134/s0036024424700183","DOIUrl":"https://doi.org/10.1134/s0036024424700183","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>In this study, six feedforward neural network models were developed to estimate the net heat of combustion of light kerosene distillates. These networks use different sets of physicochemical properties of the distillates as input variables and are all composed of 8 sigmoid hidden neurons and one linear output neuron. The networks were designed in MATLAB software with 205 data points using the nftool command. Determining the relative importance of input variables in the networks revealed the significant effect of density on the estimates. The developed models as well as two correlative methods taken from the literature were used to predict the net heat of combustion of 40 other samples. The statistical analysis of the results was carried out by calculating for each estimation method the absolute errors, the mean absolute error, the standard deviation of the absolute errors and the coefficient of determination. It was found that the most accurate method is the neural network model based on the density, viscosity, aromatics content and sulfur content of the distillates. The least efficient method is the neural network that does not include density in its inputs, which once again indicates the importance of this property. Consequently, density should be taken into account to ensure high prediction ability of estimation methods.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141525035","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-02DOI: 10.1134/s0036024424700341
Kh. T. Kholmurodov, I. O. Simonenko, P. P. Gladyshev, M. Yu. Yablokov
Abstract
The adsorption/desorption of n-butanol and butyl acetate on the SiO2 surface was studied experimentally by thermokinetic spectrometry and computer molecular dynamic (MD) simulations (temperature, energy, and structural characteristics of adsorption). Radial distribution function (RDF) profiles were constructed and analyzed based on the MD modeling data for the “surface (SiO2)–carrier gas (Ar)–target molecule (n-butanol/butyl acetate)” ternary system at three temperatures of the system: T = 300, 500, and 700 K. A comparative analysis of the results suggests that the addition of an acetate group enhances the affinity of the butyl acetate molecule for the SiO2 surface. Consequently, the adsorption of butyl acetate occurs more completely at higher temperatures compared with the adsorption of n-butanol. In addition, changes in the size influence the atomic arrangement in the butyl acetate molecule relative to the SiO2 surface atoms, leading to the observed “displacement” of the carbon skeleton atoms of the (({text{C}}_{1}^{{(Q = --3)}})–({text{C}}_{2}^{{(Q = --2)}})–({text{C}}_{3}^{{(Q = --2)}})–({text{C}}_{4}^{{(Q = --1)}})–({text{O}}_{1}^{{(Q = --2)}})) chain for both (n-butanol and butyl acetate) molecules. According to the experimental data on n‑butanol and butyl acetate desorption from the SiO2 surface in the n-butanol/SiO2/argon (butyl acetate/SiO2/argon) ternary system, the activation energy of desorption is 78.83 (87.58) kJ/mol, and the pre-exponential factor is 4.41 × 107 (1.81 × 1010) s–1.
{"title":"Experimental and MD Studies of Sorption of n-Butanol and Butyl Acetate on the SiO2 Surface","authors":"Kh. T. Kholmurodov, I. O. Simonenko, P. P. Gladyshev, M. Yu. Yablokov","doi":"10.1134/s0036024424700341","DOIUrl":"https://doi.org/10.1134/s0036024424700341","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>The adsorption/desorption of <i>n</i>-butanol and butyl acetate on the SiO<sub>2</sub> surface was studied experimentally by thermokinetic spectrometry and computer molecular dynamic (MD) simulations (temperature, energy, and structural characteristics of adsorption). Radial distribution function (RDF) profiles were constructed and analyzed based on the MD modeling data for the “surface (SiO<sub>2</sub>)–carrier gas (Ar)–target molecule (<i>n</i>-butanol/butyl acetate)” ternary system at three temperatures of the system: <i>T</i> = 300, 500, and 700 K. A comparative analysis of the results suggests that the addition of an acetate group enhances the affinity of the butyl acetate molecule for the SiO<sub>2</sub> surface. Consequently, the adsorption of butyl acetate occurs more completely at higher temperatures compared with the adsorption of <i>n</i>-butanol. In addition, changes in the size influence the atomic arrangement in the butyl acetate molecule relative to the SiO<sub>2</sub> surface atoms, leading to the observed “displacement” of the carbon skeleton atoms of the (<span>({text{C}}_{1}^{{(Q = --3)}})</span>–<span>({text{C}}_{2}^{{(Q = --2)}})</span>–<span>({text{C}}_{3}^{{(Q = --2)}})</span>–<span>({text{C}}_{4}^{{(Q = --1)}})</span>–<span>({text{O}}_{1}^{{(Q = --2)}})</span>) chain for both (<i>n</i>-butanol and butyl acetate) molecules. According to the experimental data on <i>n</i>‑butanol and butyl acetate desorption from the SiO<sub>2</sub> surface in the <i>n</i>-butanol/SiO<sub>2</sub>/argon (butyl acetate/SiO<sub>2</sub>/argon) ternary system, the activation energy of desorption is 78.83 (87.58) kJ/mol, and the pre-exponential factor is 4.41 × 10<sup>7</sup> (1.81 × 10<sup>10</sup>) s<sup>–1</sup>.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141525030","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-02DOI: 10.1134/s0036024424700171
Jiayin Zhang, Qiyu Wang, Hong Liang
Abstract—
We report upconversion emission multicolor tuning based on mixing two kinds of lanthanide-doped NaYF4 nanoparticles. The upconversion emission can be continuously and precisely modulated by adjusting the ratio of the nanoparticles with Tm3+ and Er3+. The chromaticity coordinates of the mixed solution are calculated by upconversion fluorescence spectra, which presents linear variation under different mixing ratio. Moreover, the corresponding relational equations of chromaticity coordinate and concentration ratio are established. In this way, it is easier to achieve the desired chromaticity and provides a quantificational method to realize chrominance adjustment.
{"title":"The Study of Upconversion Emission Fine-Tuning in Lanthanide-Doped NaYF4 Nanoparticles","authors":"Jiayin Zhang, Qiyu Wang, Hong Liang","doi":"10.1134/s0036024424700171","DOIUrl":"https://doi.org/10.1134/s0036024424700171","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract—</h3><p>We report upconversion emission multicolor tuning based on mixing two kinds of lanthanide-doped NaYF<sub>4</sub> nanoparticles. The upconversion emission can be continuously and precisely modulated by adjusting the ratio of the nanoparticles with Tm<sup>3+</sup> and Er<sup>3+</sup>. The chromaticity coordinates of the mixed solution are calculated by upconversion fluorescence spectra, which presents linear variation under different mixing ratio. Moreover, the corresponding relational equations of chromaticity coordinate and concentration ratio are established. In this way, it is easier to achieve the desired chromaticity and provides a quantificational method to realize chrominance adjustment.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141525040","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-02DOI: 10.1134/s0036024424700092
O. A. Petrov, E. V. Shagalov, A. N. Kiselev, V. E. Maizlish, I. G. Abramov
Abstract
The interaction of the first synthesized tetra-4-chloro-tetra-5(5-methyl-2-isopropylphenoxy)phthalocyanine with pyridine, 2-methylpyridine, morpholine, piperidine, n-butylamine, tert-butylamine, diethylamine, and triethylamine in benzene was studied. The acid–base reaction is one of the rarely observed slow processes that forms kinetically stable proton transfer complexes. The structure of the complexes is described. The reactivity of tetra-4-chloro-tetra-5(5-methyl-2-isopropylphenoxy)phthalocyanine changes depending on the proton-acceptor ability and spatial structure of the nitrogen-containing base.
{"title":"Kinetically Controlled Acid–Base Interaction of Tetra-4-chloro-tetra-5(5-methyl-2-isopropylphenoxy)phthalocyanine with Nitrogen-Containing Organic Bases","authors":"O. A. Petrov, E. V. Shagalov, A. N. Kiselev, V. E. Maizlish, I. G. Abramov","doi":"10.1134/s0036024424700092","DOIUrl":"https://doi.org/10.1134/s0036024424700092","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>The interaction of the first synthesized tetra-4-chloro-tetra-5(5-methyl-2-isopropylphenoxy)phthalocyanine with pyridine, 2-methylpyridine, morpholine, piperidine, <i>n</i>-butylamine, <i>tert</i>-butylamine, diethylamine, and triethylamine in benzene was studied. The acid–base reaction is one of the rarely observed slow processes that forms kinetically stable proton transfer complexes. The structure of the complexes is described. The reactivity of tetra-4-chloro-tetra-5(5-methyl-2-isopropylphenoxy)phthalocyanine changes depending on the proton-acceptor ability and spatial structure of the nitrogen-containing base.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141525100","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-02DOI: 10.1134/s0036024424700067
A. I. Knyazkova, M. S. Snegerev, A. P. Votintsev, V. V. Nikolaev, D. A. Vrazhnov, Yu. V. Kistenev
Abstract
The effect of solvents similar in physical properties to water on the formation of a hydrate shell around lactose monohydrate molecules has been studied by terahertz spectroscopy in transmission mode. A relationship has been established between the concentration of aqueous solutions of lactose monohydrate and the thickness of its hydrate shell when dissolved in purified water, an aqueous solution of high dilution (HD) and an aqueous solution of high dilution with antibodies to interferon-gamma (HD Ab to IFNg). It was found that the solvent HD Ab to IFNg dissolves more lactose monohydrate molecules at the same volume compared to other studied solvents.
摘要 通过透射模式下的太赫兹光谱，研究了物理性质与水相似的溶剂对一水乳糖分子周围水合物外壳形成的影响。在溶解于纯净水、高稀释水溶液（HD）和含有干扰素-γ 抗体的高稀释水溶液（HD Ab to IFNg）时，一水乳糖水溶液的浓度与其水合物外壳的厚度之间建立了关系。研究发现，与其他研究溶剂相比，HD Ab to IFNg 溶剂在相同体积下可溶解更多的一水乳糖分子。
{"title":"Quantitative Assessment of the Hydrate Shell Thickness of Lactose Monohydrate Molecules in Aqueous Solutions","authors":"A. I. Knyazkova, M. S. Snegerev, A. P. Votintsev, V. V. Nikolaev, D. A. Vrazhnov, Yu. V. Kistenev","doi":"10.1134/s0036024424700067","DOIUrl":"https://doi.org/10.1134/s0036024424700067","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>The effect of solvents similar in physical properties to water on the formation of a hydrate shell around lactose monohydrate molecules has been studied by terahertz spectroscopy in transmission mode. A relationship has been established between the concentration of aqueous solutions of lactose monohydrate and the thickness of its hydrate shell when dissolved in purified water, an aqueous solution of high dilution (HD) and an aqueous solution of high dilution with antibodies to interferon-gamma (HD Ab to IFNg). It was found that the solvent HD Ab to IFNg dissolves more lactose monohydrate molecules at the same volume compared to other studied solvents.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141525038","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-02DOI: 10.1134/s0036024424700043
L. N. Sinitsa, V. I. Serdyukov, N. M. Emel’yanov
Abstract
The absorption spectra of seven isotopologues of NNO (14N14N16O, 15N14N16O, 14N15N16O, 14N14N18O, 15N15N16O, 15N15N18O, and 15N14N18O) are studied in the range of 4200–6500 cm−1 with a Bruker FS-125M Fourier spectrometer, using a sample consisting of NO (80% 15N18O and 20% 14N16O) and a small number of N2O isotopologues. The error in measuring line centers is 0.0003 cm−1, and the error in measuring the intensities of lines is 5–15%. The spectroscopic constants of the 27 bands are determined by fitting the line contour parameters to the measured data set. It is noted that the standard deviation of the measured line centers from ones calculated (0.0005–0.0027 cm−1) is close to the experimental error.
{"title":"Studying the Absorption Spectra of NNO Isotopologues in the Region of 4200–6500 cm−1","authors":"L. N. Sinitsa, V. I. Serdyukov, N. M. Emel’yanov","doi":"10.1134/s0036024424700043","DOIUrl":"https://doi.org/10.1134/s0036024424700043","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>The absorption spectra of seven isotopologues of NNO (<sup>14</sup>N<sup>14</sup>N<sup>16</sup>O, <sup>15</sup>N<sup>14</sup>N<sup>16</sup>O, <sup>14</sup>N<sup>15</sup>N<sup>16</sup>O, <sup>14</sup>N<sup>14</sup>N<sup>18</sup>O, <sup>15</sup>N<sup>15</sup>N<sup>16</sup>O, <sup>15</sup>N<sup>15</sup>N<sup>18</sup>O, and <sup>15</sup>N<sup>14</sup>N<sup>18</sup>O) are studied in the range of 4200–6500 cm<sup>−1</sup> with a Bruker FS-125M Fourier spectrometer, using a sample consisting of NO (80% <sup>15</sup>N<sup>18</sup>O and 20% <sup>14</sup>N<sup>16</sup>O) and a small number of N<sub>2</sub>O isotopologues. The error in measuring line centers is 0.0003 cm<sup>−1</sup>, and the error in measuring the intensities of lines is 5–15%. The spectroscopic constants of the 27 bands are determined by fitting the line contour parameters to the measured data set. It is noted that the standard deviation of the measured line centers from ones calculated (0.0005–0.0027 cm<sup>−1</sup>) is close to the experimental error.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141525170","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-02DOI: 10.1134/s0036024424700250
Huan-xin Li, Xiang-ru Ren, Xin Ding, Bing-ling Yu
Abstract
Allyl alcohol is an important chemical intermediate widely used in the synthesis of pharmaceuticals, pesticides, and perfumes. Therefore, studying the efficient separation of the azeotropic system of allyl alcohol-water has important practical significance. Based on the COSMO-RS predictive model and by using the selectivity and capacity as the evaluator, the performance of the ionic liquids as extractants for separating the azeotropic system of allyl alcohol-water were studied. First, two high-performance extractants named tetramethylammonium chloride (C12A11) and tetramethylammonium bromide (C12A12) were screened from 384 ion liquids designed by combining 16 anions and 24 cations. Second, the reliability of the model in predicting the vapor-liquid phase equilibrium behavior of the allyl alcohol-water system was verified. Then, tetramethylammonium chloride was used to investigate its effect on the vapor-liquid phase equilibrium of the allyl alcohol-water system. The results show that at a molar content of tetramethylammonium chloride of 0.1, the azeotrope of the system can be broken, which can be used for enhanced separation of the allyl alcohol-water system. On this basis, the mechanism of extractant selectivity for allyl alcohol was analyzed from the perspective of microscopic molecular interactions, providing theoretical support and data support for further designing high-performance ion liquid extractants.
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