KDP crystals modified with organic molecules: luminophore embedding criteration

Experimental study results on the conditions of KDP single crystal growing doped by organic luminophors have been presented. A possible coherent conjugation scheme for crystal-chemical parameters of KDP lattice with some organic luminophors has been shown. Basing on quantum-chemical calculations of...

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Datum:2008
Hauptverfasser: Voronov, A.P., Distanov, V.B., Roshal, A.D.
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Sprache:Englisch
Veröffentlicht: Інститут загальної та неорганічної хімії ім. В.І. Вернадського НАН України 2008
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Zitieren:KDP crystals modified with organic molecules: luminophore embedding criteration / A.P. Voronov, V.B. Distanov, A.D. Roshal // Украинский химический журнал. — 2008. — Т. 74, № 1. — С. 36-41. — Бібліогр.: 10 назв. — англ.

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Digital Library of Periodicals of National Academy of Sciences of Ukraine
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author Voronov, A.P.
Distanov, V.B.
Roshal, A.D.
author_facet Voronov, A.P.
Distanov, V.B.
Roshal, A.D.
citation_txt KDP crystals modified with organic molecules: luminophore embedding criteration / A.P. Voronov, V.B. Distanov, A.D. Roshal // Украинский химический журнал. — 2008. — Т. 74, № 1. — С. 36-41. — Бібліогр.: 10 назв. — англ.
collection DSpace DC
description Experimental study results on the conditions of KDP single crystal growing doped by organic luminophors have been presented. A possible coherent conjugation scheme for crystal-chemical parameters of KDP lattice with some organic luminophors has been shown. Basing on quantum-chemical calculations of luminophore average molecular radii, consideration of their dissociated ion charges as well as on experimental results of the molecules entering into crystals, the coherent criterion of the built-in molecule conjuga-tion (CCC) with the lattice points has been proposed. That approach can be proposed for modifying various water-soluble crystals with organic luminophores. Представлено результати експеримен- тальних досліджень умов вирощування монокристалів KДП, легованих органічними люмінофорами. Подано схему можливого когерентного спряження кристало-хімічних параметрів гратки KДП з деякими органічними люмінофорами. На підставі квантово-хімічних розрахунків середнього радіусу молекул люмінофорів, аналізу величин зарядів їx дисоційованих йонів, а також експериментальних результатів щодо входження молекул у кристали запропоновано критерій когерентного спряження (ККС) молекули, яка входить у вузли гратки. Даний підхід може бути запропонований для модифікування органічними люмінофорами різних водорозчинних кристалів. Представлены результаты экспериментальных исследований условий выращивания монокристаллов KДП, легированных органическими люминофорами. Показана схема возможного когерентного сопряжения кристаллохимических параметров решетки KДП с некоторыми органическими люминофорами. На основе квантово-химических расчетов усредненного радиуса молекул люминофоров, анализа величин зарядов их диссоциированных ионов, а также экспериментальных результатов по вхождению молекул в кристаллы предложен критерий когерентного сопряжения встраиваемой молекулы с узлами решетки. Данный подход может быть предложен для модифицирования органическими люминофорами различных водорастворимых кристаллов.
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fulltext плавах реалізується більш високий ступінь впо- рядкованості атомів міді у порівнянні з чистою міддю, що приводить і до більш впорядкованого розподілу атомів алюмінію з найближчого ото- чення атомів міді. РЕЗЮМЕ. Проведено рентгенодифракционное иссле- дование структуры расплавов системы Al—Cu с содер- жанием 0, 14, 25, 30, 40 и 100 % ат. Cu при температурах вблизи линии ликвидуса. Методом обратного Монте– Карло, с использованием экспериментальных кривых стру- ктурного фактора (СФ), реконструированы структурные модели, согласно которымх рассчитаны парциальные ха- рактеристики локального упорядочения атомов в рас- плавах. Установлено, что существование предпика на кривых СФ есть следствие корреляции в положении ато- мов меди на расстояниях 4.7 Ao , которые преимуществен- но реализуются в политетраэдрических кластерах ико- саэдрического типа, существенно обогащенных, в сравне- нии с составом расплава, атомами меди. Характер упоря- дочения атомов в кластерах определяет структуру и сво- йства расплавов Al—Cu. Заметное сокращение межато- мных расстояний коррелирует с характером концентра- ционной зависимости термодинамических свойств расп- лавов, которые указывают на существенные отрицатель- ные отклонения от идеальности. SUMMARY. Structure of Al–Cu liquid alloys with 0,14,25,30,40 % at. Cu has been studied by X-ray diffraction at temperatures near liquidus. The structural models of liquid alloys have been reconstructed by means of Reverse Monte-Carlo method with use of experimental curves of the structural factor (SF). The partial characteristics of lo- cal ordering of atoms in alloys were calculated from the- se models. It have been established, that the prepeak on the experimantal SF curves is caused by a correlation in arrangement of copper at a distances of about 4.7 Ao atoms in polytetrahedral clusters of icosahedral type. These clusters more enriched atoms of copper in comparison with melt composition. Character of atomic ordering in clusters defines structure and properties of liquid Al—Cu alloys. The significant decreasing of interatomic distances corre- lates with concentration dependence of thermodynamic properties of melts that points on deviations from ideality. 1. Shechtman D., Blech I., Gratias D., Cahn J.W . // Phys. Rev. Lett. -1984. -53, № 20. -P. 1951—1954. 2. Grushko B., W ittmann R ., Urban K. // Phil. Mag. Letters. -1993. -67, № 1. -Р. 5—33. 3. Баталин Г.И ., Белобородова Е.А ., Казимиров В.П . Термодинамика и строение жидких сплавов на основе алюминия. -М .: Металлургия, 1983. 4. Найдич Ю.В., Еременко В.Н ., Кириченко Л.Ф. // Журн. неорган. химии. -1962. -7, вып. 2. -С. 333—336. 5. Bretonnet J.-L ., Auchet J., Gasser J.-G. // J. Non-Cryst. Solids. -1990. -117–118, № 1. -P. 395—398. 6. Диаграммы состояния двойных металлических систем. Справ.: в 3-х т. / Под ред. Н .П . Лякишева. -М .: Машиностроение, 1996. -Т. 1. 7. Brillo J., Bytchkov A., Egry I. et al. // J. Non-Crystalline Solids. -2006. -352, № 38–39. -P. 4008—4012. 8. Роик А .С., Самсонников А .В., Казимиров В.П ., Сокольский В.Э. // Металлы. -2006. -№ 3. -С. 24—31. 9. Ильинский А .Г., Слюсаренко С.И ., Слуховский О.И ., Кабан И .Г. // Металлофиз. новейших техн. -2001. -23, № 8. -С. 1127—1136. 10. Vahvaselka K.S . // Phys. stat. sol. (a). -1984. -83, № 1. -P. 103—111. 11. M cGreevy R .L ., Pusztai L . // Mol. Simulation. -1988. -№ 1. -P. 359—367. 12. M cGreevy R.L . // J. Phys.: Condens. Matter. -2001.-13, № 46. -P. R877—R913. 13. Роик А .С., Казимиров В.П ., Сокольский В.Э. // Журн. структур. химии. -2004. -45, № 4. -С. 682—691. 14. Медведєв Н .Н . Метод Вороного–Делоне в исследо- вании структуры некристаллических систем. -Но- восибирск: НИЦ ОИГГМ СО РАН , Изд-во СО РАН , 2000. 15. Наберухин А .И . // Журн. структур . химии. -1981. -22, № 6. -С. 62—80. 16. Киттель Ч. Статистическая термодинамика. -М .: Наука, 1977. 17. Крипякевич П .И . Структурные типы интерметал- лических соединений. -М .: Наука, 1977. Київський національний університет ім. Тараса Шевченка Надійшла 01.02.2007 UDC 548.5 A.P. Voronov, V.B. Distanov, A.D. Roshal KDP CRYSTALS MODIFIED WITH ORGANIC MOLECULES: LUMINOPHORE EMBEDDING CRITERATION Experimental study results on the conditions of KDP single crystal growing doped by organic luminophors have been presented. A possible coherent conjugation scheme for crystal-chemical parameters of KDP lattice with some © A.P. Voronov, V.B. Distanov, A.D. Roshal, 2008 36 ISSN 0041-6045. УКР. ХИМ . ЖУРН . 2008. Т. 74, № 1 organic luminophors has been shown. Basing on quantum-chemical calculations of luminophore average molecular radii, consideration of their dissociated ion charges as well as on experimental results of the molecules entering into crystals, the coherent criterion of the built-in molecule conjuga-tion (CCC) with the lattice points has been proposed. That approach can be proposed for modifying various water-soluble crystals with organic luminophores. It is known that crystals of inorganic compo- unds grown from aqueous solutions can be doped in the course of growing with molecules of organic sub- stances being dissolved in the mother solution [1]. Tho- se crystals modified with organic compounds gain new physical and chemical properties and can be applied in various fields of science and engineering. Doping of KDP crystals with organic luminophores allow to develop the scintillation detectors of ioni- zing radiation or solid elements for dye lasers. In this work, the experimental results are presented on KDP crystals doped with luminophores on the base of naphthalic and perylene tetracarboxylic acid derivati- ves, phtalocyanines, and some naphthalene deri- vatives as well as generalized literature data on buil- ding-in of various organic substances into KDP crystal lattice [2—4]. The KDP single crystals were grown by decreasing temperature from 50 to 40 оC. The solution supersa- turation during the growing was provided to be at least 5 %. Organic luminophores were introduced as aqueous solutions of luminophores with KDP into mother liquid at the crystal growing temperature. The concentration of doping luminophore was varied from 10–1 to 10–4 wt %. Nо influence of luminophore ad- mixtures on the solution acidity (pH) or saturation tem- perature was observed. Stoichiometric solutions with pH 4.0—4.1 were used. The luminophores fluorescing in KDP solution under UV radiation were chosen for the study. Emission spectra of solutions and crystals were measured using Cary Eclips and Hitachi F4010 spectrofluorimeters. The building-in of luminophores into the KDP lattice was judged from the crystal flu- orescence. The structures of organic luminophores used in our experiments as well as of compounds used by other authors to dope KDP crystals are shown in table 1. In all cases, the building-in of dye molecules into KDP crystal lattice was proven by the absorption or fluorescence electron spectroscopy [2—4]. The quan- tum-chemical optimization of molecular geometry was provided using the AMI method (MOPAC 2000 sof- tware [8, 9]). The average molecule radius was deter- mined as the geometrical mean of ellipse axes using the formula R=1/2 3 √abc , where a is the segment [a] length between the most distant of the molecule atoms (mole- cular "length"); b, the segment [b] length between the most distant atoms in any direction perpendicular to segment [a] (molecular "width"); c, the segment [c] length between the most distant atoms in the direction perpendicular to the plane defined by segments [a] and [b] (molecular "height"). When calculating the segment lengths, the Van der Waals atomic radii were taken into account. As is shown in [3, 5], the organic dye admixtures enter selectively in various segments of a growing KDP crystal. Such micro-impurity distribution can be explained by charge state of the growing crystal faces. In [6], basing on experimental data on X-ray diffrac- tion from KDP growing faces at small angles of inci- dence, it is shown that K+ ions emerge on the face [101], and alternate rows of K+ and H2PO4 – ions — on the face [100]. As a result, the [101] face has a total positive charge while [100] is neutral. In aqueous solution, the organic luminophore molecules dissoci- ate forming both negative and positive ions, which tend to be adsorbed on opposite charged crystal faces. The spatial structures of luminophore molecules dif- fer too much from KDP unit cell; however, when the difference between interatomic distances on the crystal face surface and in the organic molecules is negligible, the local stoichiometric conformity is pos- sible, and the molecule can be captured by the grow- ing face [7]. The water solutions of KDP and luminophores 1, 2, 6, 10, 11 investigated by us fluoresce in 350 to 600 nm range. On the contrary, the KDP single crystals grown with luminophores 1, 2, 6 admixtures, show no fluorescence as well as the crystals grown without fluo- rescent substances additives (with a micro-impurity content at most 1⋅10–4 wt %). Thus, we have concluded, that 1, 2, 6 do not enter the KDP lattice. The crys- tals grown with luminophores 10 and 11 fluoresce in 580 and 400 nm range, respectively. The interatomic distance comparison between K+ ions in pyramid face [101] with geometrical molecular parameters of 10 and 11 has shown that the distance between negatively charged dissociated sulfonic acid groups of luminophores differ from that between K+ ions in the direction [011] by less than 5 %. The lu- minophores 1 and 2 molecules, which are not built-in, are similar in size to those of 10 and 11, but differ therefrom because contain only one sulfonic acid group. Thus, it follows from the experimental results that the negative ions of the dissociated luminophore mo- lecules enter the KDP lattice in positively charged pyramid growth segment only when the organic mole- cule contains at least two SO3 2– functional groups in its structure. The SO3 2– groups must be located in the ISSN 0041-6045. УКР. ХИМ . ЖУРН . 2008. Т. 74, № 1 37 T a b l e 1 Geometry and charge density of dye molecules Com- pound Dye Formula Geometrical parameters for anionic/ cationic forms, Ao Com- pound Dye Formula Geometrical parameters for anionic/ cationic forms,Ao 1 a=8.7 b=7.0 c=2.4 r=2.6 Z /r=–0.38 10 a=14.6 b=9.8 c=4.3 r=4.3 Z /r=–0.46 2 3 4 5 6 7 8 9 a=10.6 b=8.1 c=4.0 r=3.5 Z /r=–0.29 a=14.4 b=8.5 c=4.3 r=4.1 Z /r=–0.25 a=19.5 b=8.4 c=6.4 r=5.1 Z /r=–0.20 a=11.0 b=7.4 c=1.8 r=2.6 Z /r=+0.38 a=10.6 b=8.1 c=4.0 r=3.5 Z /r=–0.29 a=14.7 b=7.2 c=4.4 r=3.9 Z /r=+0.51 a=10.9 b=7.4 c=4.0 r=3.4 Z /r=–0.14 a=19.5 b=8.4 c=6.4 r=5.1 Z /r=–0.2 11 12 13 14 15 17 a=12.4 b=10.5 c=3.2 r=3.7 Z /r=–0.54 a=9.9 b=6.1 c=3.8 r=3.1 Z /r=–0.65 a=16.2 b=10.5 c=6.8 r=5.2 Z /r=–0.38 a=14.6 b=9.0 c=4.4 r=4.2 Z /r=–0.71 a=14.5 b=9.4 c=5.1 r=4.4 Z /r=–0.45 a=28.7 b=5.7 c=6.0 r=5.0 Z /r=–0.81 a=21.4 b=9.1 c=2.9 r=4.1 Z /r=–0.49 16 38 ISSN 0041-6045. УКР. ХИМ . ЖУРН . 2008. Т. 74, № 1 Continue table 1 Com- pound Dye Formula Geometrical parameters for anionic/ cationic forms, Ao Com- pound Dye Formula Geometrical parameters for anionic/ cationic forms,Ao 18 a=18.5 b=18.5 c=2.9 r=5.0 Z /r=–0.79 24 25 a=9.0, b=5.5 c=3.1 r=2.7 Z /r=–0.37 a=11.1, b=7.9 c=3.7 r=3.4 Z /r=–0.58 19 20 21 22 23 a=18.5 b=18.5 c=2.9 r=5.0 Z /r=–0.79 a=21.2 b=9.3 c=4.0 r=4.8 Z /r=–0.83 similar to 19 Z /r=–0.59 a=13.6, b=6.2 c=1.6, r=2.5 Z /r=–0.39 a=5.8, b=6.5 c=3.0, r=3.4 Z /r=–0.30 26 27 28 29 30 31 32 33 a=24.3, b=7.6 c=4.0 r=4.5 Z /r=–0.44 a=13.7 b=12.1 c=5.7 r=4.9 Z /r=–0.20 a=9.7 b=9.7 c=5.6 r=4.0 Z /r=–0.50 a=17.0, b=7.9 c=3.8 r=4.0 Z /r=–0.50 a=3.48, b=3.34 c=3.25, r=1.68 Z /r=–0.60 a=4.69, b=3.23 c=3.18, r=1.82 Z /r=–0.55 a=14.6 b=7.4 c=4.6 r=4.0 Z /r=–0.50 a=14.3 b=8.3 c=3.8 r=3.8 Z /r=+0.26 CH 3SO3 – C2H 5SO3 – ISSN 0041-6045. УКР. ХИМ . ЖУРН . 2008. Т. 74, № 1 39 structure in such manner that the charge distributi- on thereon conforms to periodic distribution of K+ charges in growing plane [101]. It is necessary to note that the planar molecule of a luminophore may be located within limits of se- veral crystal unit cells. In this case, the coherent conju- gation of crystal lattice parameters with luminophore molecular anion is provided. The luminophore may be adsorbed by the growing plane and disposed wit- hin the interplanar space during crystal face [101] layer-by-layer growing. Consideration of the results obtained as well as literature data shows that molecules of cationic and neutral dyes do not build-in into KDP crystal lat- tices. As to anionic dyes, their building-in is observed mainly for two-, three-, and four-charged anions. Singly charged anionic dyes may behave in different manners, depending on the particle size. So, large- size single-charged anions do not build-in in KDP crystal grate. At the same time, anions of small average radius r, for example, cumarin derivatives 24 and 25 or alkylsulfates 30 and 31, may be absor- bed in crystals. Unfortunately, at present, there is no unified criterion, which would define the capability of an organic molecule entry into crystal lattice and pro- vide a provisional selection of luminophores wit- hout obligatory experimental examination of their absorption in crystals. Obviously, this criterion should take into account not only the anion charge and size, but also opportunity of coherent conju- gation between the crystal lattice parameters and the arrangement of the charged groups in the lumi- nophore molecule. The probability of organic anion building-in into a lattice depends on potential of an electric field cre- ated by it, as well as on potential of the field in the lattice layer, where building-in of an ion takes place. Therefore, it is logical to assume that a criterion for estimation of building-in capability should have the same nature. Taking into account all the above, we have proposed the coherent conjugation criterion (CCC) equal to the dye ion charge/average radius ratio. This criterion has dimention of potential of electric field created by this ion: CCC = –Z /r . (1) Figure shows the dependence of CCC on the pa- rameter r calculated by us using quantum-chemical methods (table 1). Black circles mark organic ions, which were included in lattice KDP, the cases when introduction of anions in a lattice was not observed are marked by open circles. As follows from these data, the building-in of organic ions into KDP crys- tals is observed if the CCC value exceeds 0.38 e/Ao . The deviation from that value does not exceed 2.6 % for all studied dyes. In our opinion, the cause of de- viations (compounds 1, 13, 22 with CCC=0.38 to 0.39 do not build-in, while compound 24 with CCC=0.37 builds-in), consists in that the parameter r is estimated roughly and electron density in organic anions is dist- ributed inhomogeneously. It is obvious that CCC parameter is also defined by the crystal lattice type, ion charge and size of ions forming it. That is why the value 0.38 is typical only for KDP crystals and will be different at doping crys- tals of other salts by organic anions. The coherent conjugation criterion also can be used for more detailed analysis of dye molecules building- in capabilities into salt crystal lattices. Thus, for exam- ple, proceeding from CCC value, we can define the li- miting ion average radius (R lim), above which the ad- sorption becomes impossible. R lim value comes to ~2.6 Ao for single charged ions, and 5.3, 7.9 Ao for two- and three-charged ions, respectively. In case of organic anions capable of step-by-step dissociation, the CCC use allows to estimate the mi- nimal charge necessary for the ion building-in into KDP crystal lattice and then to calculate pH of solu- tion at which absorption of the anion will take pla- ce. Thus, for adenosine di-, three-, and tetraphospha- te ions, the minimal charge must be at least — 2e (table 2). Besides R lim value, limiting the built-in ion size, the presence of another limiting parameter Rmax can be supposed that is associated with the interlayer distance in the KDP crystal lattice. If, in the multi- charged ions case, R lim > Rmax, the dye ions will not Dependence of luminophors introduction into crystals from –Z /r parameter and its average radius. 40 ISSN 0041-6045. УКР. ХИМ . ЖУРН . 2008. Т. 74, № 1 build-in into the lattice, despite of CCC > 0.38. How- ever, at present, the analysis of disposable anionic dyes does not allow to determine the Rmax value. Finally, it should be noted that the suggested parameter CCC is close in dimention to the Semen- chenko parameter of the generalized moment. How- ever, this parameter is used to describe ionic and me- tal liquids as well as for thermodynamic calculations of the surface phenomena involving ions at the liquid/ gas interface [10]. Thus, the adsorption of organic luminophore ani- ons by KDP crystal growing faces is limited both by the molecular spatial parameters and charge distribution in the molecular dissociation products. The coherent conjugation criterion (CCC) has been proposed equal to organic anion charge/average ra- dius ratio. It has dimention of electric potential created by this ion. The CCC parameter is also defined by crystal lattice type, charges and sizes of ions forming it. Thus, CCC will be different for crystals of different salts. For KDP crystals, this value is 0.38. РЕЗЮМЕ . Представлено результати експеримен- тальних досліджень умов вирощування монокристалів KДП , легованих органічними люмінофорами. Подано схему можливого когерентного спряження кристало- хімічних параметрів гратки KДП з деякими органі- чними люмінофорами. На підставі квантово-хімічних розрахунків середнього радіусу молекул люмінофорів, аналізу величин зарядів їx дисоційованих йонів, а також експериментальних результатів щодо входження моле- кул у кристали запропоновано критерій когерентного спряження (ККС) молекули, яка входить у вузли гратки. Даний підхід може бути запропонований для моди- фікування органічними люмінофорами різних водороз- чинних кристалів. РЕЗЮМЕ. Представлены результаты эксперимен- тальных исследований условий выращивания моно- кристаллов KДП , легированных органическими лю- минофорами. Показана схема возможного когерентно- го сопряжения кристаллохимических параметров ре- шетки KДП с некоторыми органическими люмино- форами. На основе квантово-химических расчетов ус- редненного радиуса молекул люминофоров, анализа величин зарядов их диссоциированных ионов, а также экспериментальных результатов по вхождению моле- кул в кристаллы предложен критерий когерентного сопряжения встраиваемой молекулы с узлами решетки. Данный подход может быть предложен для модифи- цирования органическими люминофорами различ- ных водорастворимых кристаллов. 1. Buck ley G. Crystal Growth. -Moscow: IL, 1954 (in Russian). 2. Kahr B., Gurney W . // Chem. Rev. -2001. -101 -P. 893. 3. H irota S ., M ik i H ., Fukui K. et al. // J. Cryst. G rowth. -2002. -235. -P. 541. 4. S ubramong J., Jung S ., Kahr B . // F erroelectrics. -1997. -191. -P. 292. 5. Eryomina T .A ., Kusnetzov V .A ., Okhrimenko T .M . et al. // K ristallografia. -1996. -41. -P. 717. 6. De V ries S .A ., Goedtk indt P., Bennett S .L . et al. // Phys. R ev. Lett. -1998. -80. -P. 2229. 7. W hetstone J. // Chem. Soc. -1956. -№ 12. -P. 4841. 8. Dewar M .J .S ., Z oebisch E .G., H ealy E .S ., S t e- wart J .P .P . // J . Amer . Chem. So c. -1985. -107. -P . 3902. 9. S tewart J .P.P. M OPAC 2002. -Tokyo: F ujitsu Ltd., 2002. 10. Semenchenko V .K . Surface Phenomena in Metals and Alloys. -K yiv: Nauk. Dumka, 1957 (in R ussian). Institute for Single Crystals, National Academy Received 13.04.2007 of Sciences of Ukraine, Kharkiv National Technical University "Kharkiv Polytechnic Institute" Institute of chemistry at V.N. Karazin Kharkiv National University T a b l e 2 Molecules sizes and CCC values for adenasynepolyphos- phates anions Ion Ion charge a b c r Z /r ADP 1 12.35 6.96 6.13 4.04 0.25 2 13.23 6.89 4.98 3.84 0.52 ATP 1 11.21 10.56 6.16 4.50 0.22 2 13.55 4.55 6.48 3.68 0.54 3 14.78 7.13 6.24 4.35 0.69 AQP 1 16.27 7.71 5.3 4.36 0.23 2 16.05 7.73 4.89 4.23 0.47 3 16.20 4.48 6.52 3.90 0.77 4 13.89 8.49 7.95 4.89 0.82 ISSN 0041-6045. УКР. ХИМ . ЖУРН . 2008. Т. 74, № 1 41
id nasplib_isofts_kiev_ua-123456789-14472
institution Digital Library of Periodicals of National Academy of Sciences of Ukraine
issn 0041–6045
language English
last_indexed 2025-12-07T16:04:59Z
publishDate 2008
publisher Інститут загальної та неорганічної хімії ім. В.І. Вернадського НАН України
record_format dspace
spelling Voronov, A.P.
Distanov, V.B.
Roshal, A.D.
2010-12-23T17:04:40Z
2010-12-23T17:04:40Z
2008
KDP crystals modified with organic molecules: luminophore embedding criteration / A.P. Voronov, V.B. Distanov, A.D. Roshal // Украинский химический журнал. — 2008. — Т. 74, № 1. — С. 36-41. — Бібліогр.: 10 назв. — англ.
0041–6045
https://nasplib.isofts.kiev.ua/handle/123456789/14472
548.5
Experimental study results on the conditions of KDP single crystal growing doped by organic luminophors have been presented. A possible coherent conjugation scheme for crystal-chemical parameters of KDP lattice with some organic luminophors has been shown. Basing on quantum-chemical calculations of luminophore average molecular radii, consideration of their dissociated ion charges as well as on experimental results of the molecules entering into crystals, the coherent criterion of the built-in molecule conjuga-tion (CCC) with the lattice points has been proposed. That approach can be proposed for modifying various water-soluble crystals with organic luminophores.
Представлено результати експеримен- тальних досліджень умов вирощування монокристалів KДП, легованих органічними люмінофорами. Подано схему можливого когерентного спряження кристало-хімічних параметрів гратки KДП з деякими органічними люмінофорами. На підставі квантово-хімічних розрахунків середнього радіусу молекул люмінофорів, аналізу величин зарядів їx дисоційованих йонів, а також експериментальних результатів щодо входження молекул у кристали запропоновано критерій когерентного спряження (ККС) молекули, яка входить у вузли гратки. Даний підхід може бути запропонований для модифікування органічними люмінофорами різних водорозчинних кристалів.
Представлены результаты экспериментальных исследований условий выращивания монокристаллов KДП, легированных органическими люминофорами. Показана схема возможного когерентного сопряжения кристаллохимических параметров решетки KДП с некоторыми органическими люминофорами. На основе квантово-химических расчетов усредненного радиуса молекул люминофоров, анализа величин зарядов их диссоциированных ионов, а также экспериментальных результатов по вхождению молекул в кристаллы предложен критерий когерентного сопряжения встраиваемой молекулы с узлами решетки. Данный подход может быть предложен для модифицирования органическими люминофорами различных водорастворимых кристаллов.
en
Інститут загальної та неорганічної хімії ім. В.І. Вернадського НАН України
Неорганическая и физическая химия
KDP crystals modified with organic molecules: luminophore embedding criteration
Article
published earlier
spellingShingle KDP crystals modified with organic molecules: luminophore embedding criteration
Voronov, A.P.
Distanov, V.B.
Roshal, A.D.
Неорганическая и физическая химия
title KDP crystals modified with organic molecules: luminophore embedding criteration
title_full KDP crystals modified with organic molecules: luminophore embedding criteration
title_fullStr KDP crystals modified with organic molecules: luminophore embedding criteration
title_full_unstemmed KDP crystals modified with organic molecules: luminophore embedding criteration
title_short KDP crystals modified with organic molecules: luminophore embedding criteration
title_sort kdp crystals modified with organic molecules: luminophore embedding criteration
topic Неорганическая и физическая химия
topic_facet Неорганическая и физическая химия
url https://nasplib.isofts.kiev.ua/handle/123456789/14472
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AT distanovvb kdpcrystalsmodifiedwithorganicmoleculesluminophoreembeddingcriteration
AT roshalad kdpcrystalsmodifiedwithorganicmoleculesluminophoreembeddingcriteration