The structure and spectral properties for molecular complexes, which formed by added monomer form of pentaplast as well as N- phenylbenzamide with some species of intermolecular interaction in system «penton-terlon» have been investigated at ab initio level of theory. It is shown, that the main contribution in total energy of molecules have included by dispersion forces, which realized between Chlorine atom of CH 2 Cl-group and Hydrogen atoms of benzene rings with amide fragment. The proposed theoretical models are validated in reflection of spectral and energetic characteristics of investigating system. Finally, the results of calculations are in good agreement with that data, which have been obtained for such type modeling previously.
{"title":"The quantum-chemical modeling of structure and spectral characteristics for molecular complexes in system «penton-terlon»","authors":"A. Tokar, O. Chigvintseva","doi":"10.15421/081317","DOIUrl":"https://doi.org/10.15421/081317","url":null,"abstract":"The structure and spectral properties for molecular complexes, which formed by added monomer form of pentaplast as well as N- phenylbenzamide with some species of intermolecular interaction in system «penton-terlon» have been investigated at ab initio level of theory. It is shown, that the main contribution in total energy of molecules have included by dispersion forces, which realized between Chlorine atom of CH 2 Cl-group and Hydrogen atoms of benzene rings with amide fragment. The proposed theoretical models are validated in reflection of spectral and energetic characteristics of investigating system. Finally, the results of calculations are in good agreement with that data, which have been obtained for such type modeling previously.","PeriodicalId":31165,"journal":{"name":"Visnik Dnipropetrovs''kogo Universitetu Seria Himia","volume":"21 1","pages":"48-53"},"PeriodicalIF":0.0,"publicationDate":"2014-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"67579702","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
It has been investigated the electronic spectra of complex compounds of chromium(III) with amino acids as bidentate coordinated in compound (I) and as monodentate coordinated in compound (II) in solution. Three-ethyl glycinate and three-cystinate have the octahedral structure. Two bands of transition were observed in the visible part of the spectrum 4 Т 1g ¬ 4 A 2g and 4 Т 2g ¬ 4 A 2g , one band of transition was observed in UV- spectrum, 4 Т 1g (Р)¬ 4 A 2g . It was submitted the results of calculations of crystal field parameters: Dq = 1790 cm -1 , В = 560.57 cm -1 and b = 0.54 for compound (I), Dq = 1786 cm -1 , В = 504.53sm -1 and b = 0.49 for compound (II). The computer three-dimensional models of structure of such chromium(III) complexes as three-cystinate chromium (III) and three-chromium glycinate were created. Quantum-chemical modeling programs Chemcraft and WinGAMESS were used. Angles and bond lengths were calculated.
研究了铬(III)与氨基酸配合物在溶液中的电子能谱，它们在化合物(I)中呈双齿配位，在化合物(II)中呈单齿配位。甘氨酸三乙酯和半胱氨酸三乙酯具有八面体结构。在可见光谱4 Т 1g¬4a2g和4 Т 2g¬4a2g中观察到两个跃迁带，在紫外光谱4 Т 1g (Р)¬4a2g中观察到一个跃迁带。提交了晶体场参数的计算结果:化合物(I)的Dq = 1790 cm -1， В = 560.57 cm -1和b = 0.54，化合物(II)的Dq = 1786 cm -1， В = 504.53sm -1和b = 0.49。建立了三胱氨酸铬(III)和三甘氨酸铬(III)等铬(III)配合物的计算机三维结构模型。使用了量子化学建模程序Chemcraft和WinGAMESS。计算了角度和键长。
{"title":"THE STRUCTURES OF COMPLEXES OF CHROMIUM(III) WITH CYSTINE AND ETHYLGLYCINE","authors":"Lina A. Chernushenko, Anastasiya V. Kislicina","doi":"10.15421/081318","DOIUrl":"https://doi.org/10.15421/081318","url":null,"abstract":"It has been investigated the electronic spectra of complex compounds of chromium(III) with amino acids as bidentate coordinated in compound (I) and as monodentate coordinated in compound (II) in solution. Three-ethyl glycinate and three-cystinate have the octahedral structure. Two bands of transition were observed in the visible part of the spectrum 4 Т 1g ¬ 4 A 2g and 4 Т 2g ¬ 4 A 2g , one band of transition was observed in UV- spectrum, 4 Т 1g (Р)¬ 4 A 2g . It was submitted the results of calculations of crystal field parameters: Dq = 1790 cm -1 , В = 560.57 cm -1 and b = 0.54 for compound (I), Dq = 1786 cm -1 , В = 504.53sm -1 and b = 0.49 for compound (II). The computer three-dimensional models of structure of such chromium(III) complexes as three-cystinate chromium (III) and three-chromium glycinate were created. Quantum-chemical modeling programs Chemcraft and WinGAMESS were used. Angles and bond lengths were calculated.","PeriodicalId":31165,"journal":{"name":"Visnik Dnipropetrovs''kogo Universitetu Seria Himia","volume":"21 1","pages":"54-58"},"PeriodicalIF":0.0,"publicationDate":"2014-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"67579310","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Tatiana S. Chmilenko, L. A. Ivanitsa, Fedor A. Chmilenko
The interaction of 5 anionic xanthene dyes – 9-R-2,3,7-trihydroxy-6-fluorones (ТОF) with cationic polyelectrolyte (PE) – polyhexamethyleneguanidine chloride (PHMG) has been studied by the optical spectroscopy in a concentration range where PHMG has a polyelectrolyte effect. Hammet σ-constants were calculated. The correlations between structure of ТОF and shift of protolytic equilibrium in aqueous-polyelectrolyte solutions were established. Influence of рН, concentration of the ethanol, components ratio in the system PHMG-TOF on the character of the interaction of cationic PE with ТОF and value of the analytical signal were studied based on absorption spectra. The results were compared to those obtained in water solutions.
在聚电解质作用的浓度范围内，用光谱法研究了5阴离子型杂蒽染料- 9- r -2,3,7-三羟基-6-氟酮(ТОF)与阳离子聚电解质(PE) -聚六亚甲基氯胍(PHMG)的相互作用。计算了Hammet σ常数。建立了ТОF结构与水-聚电解质溶液中水解平衡转移的关系。基于吸收光谱研究了рН、乙醇浓度、PHMG-TOF体系中组分比对阳离子PE与ТОF相互作用特性和分析信号值的影响。结果与在水溶液中得到的结果进行了比较。
{"title":"Вплив замісників та характеру середовища на аналітичні властивості асоціатів ксантенових барвників з полігексаметиленгуанідиній хлоридом","authors":"Tatiana S. Chmilenko, L. A. Ivanitsa, Fedor A. Chmilenko","doi":"10.15421/081320","DOIUrl":"https://doi.org/10.15421/081320","url":null,"abstract":"The interaction of 5 anionic xanthene dyes – 9-R-2,3,7-trihydroxy-6-fluorones (ТОF) with cationic polyelectrolyte (PE) – polyhexamethyleneguanidine chloride (PHMG) has been studied by the optical spectroscopy in a concentration range where PHMG has a polyelectrolyte effect. Hammet σ-constants were calculated. The correlations between structure of ТОF and shift of protolytic equilibrium in aqueous-polyelectrolyte solutions were established. Influence of рН, concentration of the ethanol, components ratio in the system PHMG-TOF on the character of the interaction of cationic PE with ТОF and value of the analytical signal were studied based on absorption spectra. The results were compared to those obtained in water solutions.","PeriodicalId":31165,"journal":{"name":"Visnik Dnipropetrovs''kogo Universitetu Seria Himia","volume":"21 1","pages":"79-88"},"PeriodicalIF":0.0,"publicationDate":"2014-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"67579379","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
O. A. Kalko, Y. Kuznetsova, A. Kalko, E. Vinogradov, E. Nesterova
В статье проведен анализ имеющихся в литературе сведений о процессах утилизации растворов, образующихся при десульфатации активных масс лома свинцово-кислотных аккумуляторов. Экспериментально подобраны оптимальные условия для получения осадка сульфата бария при взаимодействии раствора сульфата аммония с химически чистыми Ba(OH) 2 ×8H 2 O и BaCl 2 ×2H 2 O. Из сульфатсодержащих растворов, являющихся отходами процесса переработки аккумуляторного лома, в лабораторных условиях получен товарный сульфата бария с применением хлорида и гидроксида бария. Рассмотрены возможные области применения полученного продукта.
{"title":"Obtaining of barium sulfate from solution formed after desulfation of the active mass of scrap lead-acid batteries","authors":"O. A. Kalko, Y. Kuznetsova, A. Kalko, E. Vinogradov, E. Nesterova","doi":"10.15421/081324","DOIUrl":"https://doi.org/10.15421/081324","url":null,"abstract":"В статье проведен анализ имеющихся в литературе сведений о процессах утилизации растворов, образующихся при десульфатации активных масс лома свинцово-кислотных аккумуляторов. Экспериментально подобраны оптимальные условия для получения осадка сульфата бария при взаимодействии раствора сульфата аммония с химически чистыми Ba(OH) 2 ×8H 2 O и BaCl 2 ×2H 2 O. Из сульфатсодержащих растворов, являющихся отходами процесса переработки аккумуляторного лома, в лабораторных условиях получен товарный сульфата бария с применением хлорида и гидроксида бария. Рассмотрены возможные области применения полученного продукта.","PeriodicalId":31165,"journal":{"name":"Visnik Dnipropetrovs''kogo Universitetu Seria Himia","volume":"96 1","pages":"110-117"},"PeriodicalIF":0.0,"publicationDate":"2014-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"67579568","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The mathematical analysis of data of titration of chloride polyhexamethyleneguanide (PGMG) containing repeating functional group, capable to a deprotonation carried out. For the characteristic of interparticle cooperation in system water - PGMG the method of pK-spectroscopy is offered for using. The metod based on the use of linear regression analysis with restrictions on the non-negative solutions. The experimental curve of electrometric titration of PGMG is received and transformed to function of distribution of ionogenic groups of titration object on sizes рК acid ionization (pK-spectrum). The method of pK-spectroscopy the possibility of using to predict the spatial structure and conformational transitions of polycations. The interrelation of constants of dissociations of PGMG and transition a globule-ball in water solutions is studied.
{"title":"POTENTIOMETRIC ANALYSIS OF CHLORIDE POLYHEXAMETHYLENEGUANIDE pK-SPECTROSCOPY","authors":"T. S. Chmilenko, E. A. Chebrova, F. Chmilenko","doi":"10.15421/081321","DOIUrl":"https://doi.org/10.15421/081321","url":null,"abstract":"The mathematical analysis of data of titration of chloride polyhexamethyleneguanide (PGMG) containing repeating functional group, capable to a deprotonation carried out. For the characteristic of interparticle cooperation in system water - PGMG the method of pK-spectroscopy is offered for using. The metod based on the use of linear regression analysis with restrictions on the non-negative solutions. The experimental curve of electrometric titration of PGMG is received and transformed to function of distribution of ionogenic groups of titration object on sizes рК acid ionization (pK-spectrum). The method of pK-spectroscopy the possibility of using to predict the spatial structure and conformational transitions of polycations. The interrelation of constants of dissociations of PGMG and transition a globule-ball in water solutions is studied.","PeriodicalId":31165,"journal":{"name":"Visnik Dnipropetrovs''kogo Universitetu Seria Himia","volume":"21 1","pages":"89-97"},"PeriodicalIF":0.0,"publicationDate":"2014-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"67579443","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Viktor F. Vargalyuk, Volodymyr А. Polonskyy, O. Stets
Based on the results of X-ray diffraction analysis it has been ascertained that cathodic copper deposit precipitated from sulfate electrolyte with acrylic acid or acrylamide consist of copper crystals with considerable quantity of imperfections and crystal deformations. It has been revealed that microstress and dislocation density in the deposits increase with enhancement of organic component concentration in the solution according to symbasis dependences. Decreasing of crystallite size and increasing of structuring degree for the deposits has been observed. Peaks of any phases except copper have not been identified on X-ray diffraction pattern of the deposits. In earlier investigation it has been shown that nonmetallic component (copper π-complexes) makes up 20% of the deposits. So based on the results of X-ray diffraction investigations we can conclude that the deposit consist of copper micro crystals separated by nonmetallic component. Owing to special physical-mechanical properties of the deposits it became possible to transform them to superfine powder by means of mechanical fragmentation. Using sedimentation and microscopic analysis it has been shown that cathodic micro powders precipitated from solutions with organic compounds are homogeneous by form and dimension. Significant bactericidal and bacteriostatic effects of cathodic micro powders influence have been detected.
{"title":"Властивості мідних мікропорошків, електроосаджених із сульфатних розчинів, що містять акрилову кислоту чи акриламід","authors":"Viktor F. Vargalyuk, Volodymyr А. Polonskyy, O. Stets","doi":"10.15421/081322","DOIUrl":"https://doi.org/10.15421/081322","url":null,"abstract":"Based on the results of X-ray diffraction analysis it has been ascertained that cathodic copper deposit precipitated from sulfate electrolyte with acrylic acid or acrylamide consist of copper crystals with considerable quantity of imperfections and crystal deformations. It has been revealed that microstress and dislocation density in the deposits increase with enhancement of organic component concentration in the solution according to symbasis dependences. Decreasing of crystallite size and increasing of structuring degree for the deposits has been observed. Peaks of any phases except copper have not been identified on X-ray diffraction pattern of the deposits. In earlier investigation it has been shown that nonmetallic component (copper π-complexes) makes up 20% of the deposits. So based on the results of X-ray diffraction investigations we can conclude that the deposit consist of copper micro crystals separated by nonmetallic component. Owing to special physical-mechanical properties of the deposits it became possible to transform them to superfine powder by means of mechanical fragmentation. Using sedimentation and microscopic analysis it has been shown that cathodic micro powders precipitated from solutions with organic compounds are homogeneous by form and dimension. Significant bactericidal and bacteriostatic effects of cathodic micro powders influence have been detected.","PeriodicalId":31165,"journal":{"name":"Visnik Dnipropetrovs''kogo Universitetu Seria Himia","volume":"21 1","pages":"98-104"},"PeriodicalIF":0.0,"publicationDate":"2014-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"67579502","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A. A. Anishchenko, V. G. Shtamburg, V. V. Shtamburg, Vitaliy V. Volosyuk, R. Kostyanovskiy
The article describes reactions of a series of arylglyoxals with 2-methylfuran and furfural N,N -dimethylhydrazone. These interactions lead selectively to unsymmetrical benzoins. It was found that some of the benzoins underwent spontaneous thermal α→β benzoin isomerization in situ . The rearrangement took place in the absence of bases, which could be explained by two structural factors: (a) the presence of a halogen atom in the para -position of the aryl moiety, and (b) the presence of the Me 2 NN=CH-substituent in the 5-position of the furan ring. The proposed mechanism of the thermal rearrangement starts with an intramolecular protonation of the carbonyl oxygen by the hydroxyl. This leads to the 1,2-hydride shift onto the carbonyl group, finally yielding β-benzoins. The S -isomer of 2-hydroxy-2-(4’’-chlorophenyl)-1-(5’- N,N -dimethylhydrazonylfuryl-2’)-ethanone-1 was isolated by crystallization, and its structure was confirmed by the X-ray crystallography.
{"title":"UNUSUAL SPONTANEOUS α→β ISOMERIZATION OF UNSYMMETRICAL BENZOINS. PRODUCTS AND THEIR STRUCTURE","authors":"A. A. Anishchenko, V. G. Shtamburg, V. V. Shtamburg, Vitaliy V. Volosyuk, R. Kostyanovskiy","doi":"10.15421/081316","DOIUrl":"https://doi.org/10.15421/081316","url":null,"abstract":"The article describes reactions of a series of arylglyoxals with 2-methylfuran and furfural N,N -dimethylhydrazone. These interactions lead selectively to unsymmetrical benzoins. It was found that some of the benzoins underwent spontaneous thermal α→β benzoin isomerization in situ . The rearrangement took place in the absence of bases, which could be explained by two structural factors: (a) the presence of a halogen atom in the para -position of the aryl moiety, and (b) the presence of the Me 2 NN=CH-substituent in the 5-position of the furan ring. The proposed mechanism of the thermal rearrangement starts with an intramolecular protonation of the carbonyl oxygen by the hydroxyl. This leads to the 1,2-hydride shift onto the carbonyl group, finally yielding β-benzoins. The S -isomer of 2-hydroxy-2-(4’’-chlorophenyl)-1-(5’- N,N -dimethylhydrazonylfuryl-2’)-ethanone-1 was isolated by crystallization, and its structure was confirmed by the X-ray crystallography.","PeriodicalId":31165,"journal":{"name":"Visnik Dnipropetrovs''kogo Universitetu Seria Himia","volume":"21 1","pages":"34-47"},"PeriodicalIF":0.0,"publicationDate":"2014-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"67579541","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The possibility of acquiring film material from a mixture of oligoepichlorhydrin diglycidylether and piperazyne discussed. The process involves elongation of the chain by means of reaction of the oligomer terminal oxyran cycles with piperazine aminogrups, and the subsequent formation of crosslinked by tertiary amine alongthe chainsalkylation whis chlorometyl dand groups of macromolecules. With this purpose, the model system investigated: epichlorohydrin−piperidine, epichlorohydrin−piperazine, oligoetylenglikol glicidyl ether−piperazine. The possibility of regulating the contributions of reactions of epoxy group and alkylation on crosslinking primary stage is disclosed, as well as material properties. Taking into account the found regularities receive elastic film structured materials with quaternary nitrogen atoms in the nodes. The ratio of tertiary and quaternary structure of nitrogen depends on the process conditions. Films swell in polar solvents and has ion-exchange properties.
{"title":"СТРУКТУРОУТВОРЕННЯ В СИСТЕМІ ДИГЛІЦИДИЛОВИЙ ЕФІР ОЛІГОЕПІХЛОРГІДРИНУ - ПІПЕРАЗИН","authors":"K. E. Varlan, Daria V. Serdiuk","doi":"10.15421/081325","DOIUrl":"https://doi.org/10.15421/081325","url":null,"abstract":"The possibility of acquiring film material from a mixture of oligoepichlorhydrin diglycidylether and piperazyne discussed. The process involves elongation of the chain by means of reaction of the oligomer terminal oxyran cycles with piperazine aminogrups, and the subsequent formation of crosslinked by tertiary amine alongthe chainsalkylation whis chlorometyl dand groups of macromolecules. With this purpose, the model system investigated: epichlorohydrin−piperidine, epichlorohydrin−piperazine, oligoetylenglikol glicidyl ether−piperazine. The possibility of regulating the contributions of reactions of epoxy group and alkylation on crosslinking primary stage is disclosed, as well as material properties. Taking into account the found regularities receive elastic film structured materials with quaternary nitrogen atoms in the nodes. The ratio of tertiary and quaternary structure of nitrogen depends on the process conditions. Films swell in polar solvents and has ion-exchange properties.","PeriodicalId":31165,"journal":{"name":"Visnik Dnipropetrovs''kogo Universitetu Seria Himia","volume":"21 1","pages":"118-123"},"PeriodicalIF":0.0,"publicationDate":"2014-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"67580008","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
T. Sergeieva, O. Y. Voskoboynik, S. Okovytyy, S. Kovalenko, J. Leszczynski
The tautomerism of 4-hydrazinoquinazoline and its derivatives was investigated. Geometry and thermodynamic parameters were computed theoretically using Gaussian 03 software. All calculations were performed at the MP2 level of theory using the standard 6-31G(d) basis. Energetics and relative stabilities of tautomers were compared and analyzed in a gas phase. The effect of solvents (1,4-dioxane, acetic acid, ethanol and water) on the tautomeric equlibria was evaluated using PCM. It was determined that solvents induced slight changes in the relative stability. In all cases 4-hydrazinoquinazoline exists predominantly as the amino form. The variation of dipole moments was studied. The anharmonic vibrational wavenumbers for unsubstituted 4-hydrazinoquinazoline were calculated at MP2/6-31G(d) level and compared with experimental data. The modes of IR spectra were assigned. The calculated herein wavenumbers and intensities of amino form are in good agreement with those observed experimentally.
{"title":"Tautomerism of 4-hydrazinoquinazolines: vibrational spectra and computational study","authors":"T. Sergeieva, O. Y. Voskoboynik, S. Okovytyy, S. Kovalenko, J. Leszczynski","doi":"10.15421/081303","DOIUrl":"https://doi.org/10.15421/081303","url":null,"abstract":"The tautomerism of 4-hydrazinoquinazoline and its derivatives was investigated. Geometry and thermodynamic parameters were computed theoretically using Gaussian 03 software. All calculations were performed at the MP2 level of theory using the standard 6-31G(d) basis. Energetics and relative stabilities of tautomers were compared and analyzed in a gas phase. The effect of solvents (1,4-dioxane, acetic acid, ethanol and water) on the tautomeric equlibria was evaluated using PCM. It was determined that solvents induced slight changes in the relative stability. In all cases 4-hydrazinoquinazoline exists predominantly as the amino form. The variation of dipole moments was studied. The anharmonic vibrational wavenumbers for unsubstituted 4-hydrazinoquinazoline were calculated at MP2/6-31G(d) level and compared with experimental data. The modes of IR spectra were assigned. The calculated herein wavenumbers and intensities of amino form are in good agreement with those observed experimentally.","PeriodicalId":31165,"journal":{"name":"Visnik Dnipropetrovs''kogo Universitetu Seria Himia","volume":"146 1","pages":"35-43"},"PeriodicalIF":0.0,"publicationDate":"2014-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"67578664","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Iryna S. Zarovna, Iryna V. Sadkova, I. Kulakov, Petr G. Dulnev, V. A. Pal’chikov
Oxazolines are widely used as synthons for medicines and their production, as protection for structural fragments of reaction centers, as well as ligands. We for the first time examined the ability of cis - and trans -3-hydroxy-4-aminosulfolanov to form oxazolines. Oxazolines are formed by cyclization of the corresponding N-acyl derivatives of trans -3-hydroxy-4-aminosulfolan under reflux in thionyl chloride; amides of cis -isomer aminoalcohol under the same conditions of the reaction do not formed identically product. These results confirm that the oxazoline cycle formed by realization of intramolecular S N 2- mechanism using thionyl chloride as dehydrating agent; alternative mechanism (the attack of the hydroxyl group on carbon of amide group) can not be realized using the microwave radiation reaction mass.
{"title":"Нові оксазоліни з сульфолановим фрагментом","authors":"Iryna S. Zarovna, Iryna V. Sadkova, I. Kulakov, Petr G. Dulnev, V. A. Pal’chikov","doi":"10.15421/081315","DOIUrl":"https://doi.org/10.15421/081315","url":null,"abstract":"Oxazolines are widely used as synthons for medicines and their production, as protection for structural fragments of reaction centers, as well as ligands. We for the first time examined the ability of cis - and trans -3-hydroxy-4-aminosulfolanov to form oxazolines. Oxazolines are formed by cyclization of the corresponding N-acyl derivatives of trans -3-hydroxy-4-aminosulfolan under reflux in thionyl chloride; amides of cis -isomer aminoalcohol under the same conditions of the reaction do not formed identically product. These results confirm that the oxazoline cycle formed by realization of intramolecular S N 2- mechanism using thionyl chloride as dehydrating agent; alternative mechanism (the attack of the hydroxyl group on carbon of amide group) can not be realized using the microwave radiation reaction mass.","PeriodicalId":31165,"journal":{"name":"Visnik Dnipropetrovs''kogo Universitetu Seria Himia","volume":"21 1","pages":"23-33"},"PeriodicalIF":0.0,"publicationDate":"2014-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"67579473","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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